Gaussian 16 GINC-HAMILTON05 ALCAMI Optimization pyrazoxyfen CONF238 water EM64L-G16RevC.01 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 104 104 706 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C20H16Cl2N2O3)] C1[X(C20H16Cl2N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 387.1315999999997 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3339,-.875,-2.6478;2.4846,3.673,.1655;-1.3625,-.7468,.2618;2.3857,-2.9542,-.2737;-.7572,1.7566,-2.0005;-2.0359,-2.9292,.6511;-1.5415,-4.176,.7646;.12,-2.7395,.2717;-1.0835,-2.0438,.3704;-.2537,-4.0879,.5285;1.4344,-2.228,-.0365;1.6347,-.7438,-.0298;.609,-5.2954,.5642;-3.4371,-2.6536,.8781;-1.5502,-.2551,-1.0682;-1.3443,1.2435,-1.0709;2.1099,-.0568,-1.1411;1.4146,-.028,1.142;-1.8876,2.0533,.0424;2.367,1.3038,-1.0971;1.6752,1.3287,1.2187;2.1552,1.9781,.0934;-1.2976,3.2886,.3146;-2.993,1.6406,.7877;-1.7879,4.0872,1.3326;-3.4977,2.4562,1.7888;-2.8912,3.6731,2.0692;1.4248,-5.1827,1.2782;.0238,-6.1668,.8524;1.0564,-5.4949,-.4095;-3.5899,-2.1721,1.8422;-3.8333,-2.0173,.0901;-3.9724,-3.5972,.864;-.8414,-.7128,-1.7616;-2.5635,-.4851,-1.4179;1.0445,-.5434,2.0191;2.7244,1.8244,-1.9746;1.5058,1.8655,2.1414;-.4443,3.6207,-.2613;-3.4874,.7005,.5799;-1.3139,5.0351,1.5493;-4.3646,2.1385,2.3525;-3.2801,4.3009,2.8601; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6485021/Gau-706377.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6485021/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrazoxyfen CONF238 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 5 6 6 6 7 8 8 8 10 11 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 23 23 24 24 25 25 26 26 27 17 22 9 15 11 16 7 9 14 10 9 10 11 13 12 17 18 28 29 30 31 32 33 16 34 35 19 20 21 36 23 24 22 37 22 38 25 39 26 40 27 41 27 42 43 1.7291 1.7281 1.3311 1.4303 1.2201 1.2133 1.346 1.3304 1.446 1.3122 1.3936 1.4227 1.4437 1.4844 1.4976 1.3903 1.3907 1.09 1.0885 1.09 1.0884 1.0876 1.085 1.5127 1.0921 1.0963 1.48 1.3854 1.3836 1.0826 1.3958 1.3956 1.3844 1.0811 1.3851 1.0808 1.3836 1.0817 1.3864 1.0823 1.3898 1.0818 1.3882 1.0817 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 9 7 7 9 6 9 9 10 3 3 6 7 7 8 4 4 8 11 11 17 10 10 10 28 28 29 6 6 6 31 31 32 3 3 3 16 16 34 5 5 15 1 1 12 12 12 21 16 16 23 17 17 22 18 18 22 2 2 20 19 19 25 19 19 26 23 23 27 24 24 27 25 25 26 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 9 14 14 10 10 11 11 6 8 8 8 13 13 8 12 12 17 18 18 28 29 30 29 30 30 31 32 33 32 33 33 16 34 35 34 35 35 15 19 19 12 20 20 21 36 36 23 24 24 22 37 37 22 38 38 20 21 21 25 39 39 26 40 40 27 41 41 27 42 42 26 43 43 115.9894 111.7977 121.2844 126.8663 106.448 103.5081 128.6467 127.8394 121.0416 131.4273 107.5119 110.7231 120.7591 128.5147 122.7221 119.1051 118.1564 122.1339 119.5163 118.2467 111.5068 110.1912 111.4678 108.1598 107.2719 108.0979 111.069 110.5331 108.0729 109.3798 109.0871 108.6446 108.9248 111.1777 110.2294 109.008 109.4494 108.0246 119.0917 121.5056 119.3891 120.4612 117.933 121.5561 121.4426 119.4532 119.0987 118.4101 122.0541 119.4945 118.5076 120.5609 120.9315 118.6812 120.3199 120.9989 118.9693 119.4738 121.5539 120.3001 120.0878 119.6066 120.0036 121.0712 118.9011 119.9526 119.8616 120.1851 120.1623 119.6853 120.1521 120.0639 119.9887 119.9472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 15 15 9 9 9 9 14 7 7 14 14 7 7 7 9 9 9 6 6 10 10 11 11 9 9 11 11 9 9 10 10 7 7 7 8 8 8 4 4 8 8 11 11 18 18 11 11 17 17 3 3 34 34 35 35 5 5 15 15 1 1 12 12 12 12 36 36 16 16 24 24 16 16 23 23 17 17 37 37 18 18 38 38 19 19 39 39 19 19 40 40 23 23 41 41 24 24 42 42 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 15 15 15 7 7 9 9 9 9 14 14 14 14 14 14 10 10 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 6 8 16 34 35 10 10 3 8 3 8 31 32 33 31 32 33 8 13 3 6 3 6 7 13 7 13 4 12 4 12 28 29 30 28 29 30 17 18 17 18 1 20 1 20 21 36 21 36 5 19 5 19 5 19 23 24 23 24 22 37 22 37 22 38 22 38 25 39 25 39 26 40 26 40 2 21 2 21 2 20 2 20 27 41 27 41 27 42 27 42 26 43 26 43 25 43 25 43 -97.842 83.9612 -159.188 -39.05 80.7135 -1.1134 -178.6725 -177.7556 0.8266 -0.3631 178.2192 104.5215 -133.8764 -15.1044 -72.6454 48.9566 167.7287 0.9468 -179.645 178.1605 -0.2194 -2.6643 178.9558 -0.4625 -179.8127 -179.6469 1.003 -169.7798 11.7121 9.2047 -169.3034 -123.0594 -2.9377 117.0807 56.2332 176.3549 -63.6266 58.5006 -117.7417 -122.9359 60.8219 6.5598 -176.0562 -177.1522 0.2318 175.5072 -3.63 -0.8808 179.982 140.3646 -40.9576 18.8953 -162.4268 -99.056 79.6219 -25.2881 152.3636 156.067 -26.2812 178.1956 -1.7681 0.7477 -179.2159 0.5235 -179.455 179.6636 -0.3148 178.9595 -1.9008 1.246 -179.6143 -177.56 0.6395 0.067 178.2665 179.4945 -1.1255 -0.542 178.838 179.8808 0.5039 -0.1408 -179.5178 -1.432 178.8822 179.4242 -0.2616 -1.1907 179.0013 -179.4291 0.7629 0.3028 -179.5019 179.9875 0.1829 1.0105 -179.1847 -179.1824 0.6224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 733 A 706 A 1134 733 2843.1811112060 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 706 RedAO= T EigKep= 1.17D-06 NBF= 706 NBsUse= 702 1.00D-06 EigRej= 9.58D-07 NBFU= 702 Berny optimization. local minimum Step number 33 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00220 0.00365 0.00872 0.01011 0.01274 0.01420 0.01601 0.01636 0.01849 0.01985 0.02056 0.02181 0.02204 0.02234 0.02242 0.02250 0.02256 0.02258 0.02269 0.02284 0.02286 0.02295 0.02299 0.02331 0.02381 0.02555 0.03049 0.03100 0.03642 0.03807 0.04904 0.05840 0.07199 0.07422 0.07440 0.07788 0.07916 0.08053 0.09350 0.11464 0.15052 0.15816 0.15893 0.15986 0.15999 0.16001 0.16002 0.16006 0.16015 0.16028 0.16046 0.16076 0.16168 0.16616 0.17889 0.20292 0.22005 0.22023 0.22240 0.23218 0.23669 0.24015 0.24459 0.24773 0.24825 0.25013 0.25025 0.25133 0.25225 0.25380 0.25940 0.26538 0.27057 0.29114 0.29846 0.30964 0.31935 0.32675 0.32744 0.33316 0.33950 0.34287 0.34756 0.34819 0.34843 0.35063 0.35173 0.35450 0.35704 0.35715 0.35761 0.35792 0.35824 0.35859 0.35894 0.35998 0.36210 0.37242 0.38827 0.39917 0.40304 0.41752 0.43123 0.43537 0.43686 0.44908 0.45516 0.46895 0.47226 0.47648 0.47783 0.48065 0.48303 0.48652 0.50889 0.55895 0.57008 0.60001 0.65408 0.95682 0.99420 2.46695 -2.33483212e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.32966 3.32559 2.53601 2.74492 2.33413 2.31655 2.59205 2.53276 2.74958 2.50468 2.65366 2.70325 2.72612 2.81459 2.85003 2.63663 2.64296 2.06541 2.06201 2.06570 2.05935 2.05631 2.06119 2.87190 2.06005 2.07068 2.79774 2.62936 2.62564 2.04769 2.65072 2.65195 2.62577 2.04301 2.62796 2.04419 2.62462 2.04538 2.62992 2.04498 2.63971 2.04763 2.63780 2.04796 2.04881 2.00846 1.94670 2.10634 2.22993 1.85269 1.81365 2.23376 2.23571 2.12847 2.27664 1.87791 1.93376 2.11423 2.23504 2.14354 2.07321 2.06582 2.14306 2.07715 2.06164 1.93190 1.92357 1.93214 1.90407 1.86951 1.90152 1.90663 1.89475 1.91795 1.91289 1.91570 1.91575 1.93203 1.91909 1.90789 1.88778 1.90691 1.90992 2.05160 2.12827 2.10301 2.10400 2.05270 2.12600 2.11948 2.07738 2.08631 2.06606 2.12900 2.08792 2.06269 2.10651 2.11397 2.06882 2.10651 2.10783 2.07202 2.08403 2.12713 2.09892 2.08149 2.10256 2.09284 2.10250 2.08772 2.09242 2.09293 2.09783 2.09633 2.09051 2.09634 2.09768 2.09297 2.09254 -1.58696 1.57650 -2.73973 -0.65492 1.44210 -0.00916 3.11211 -3.11997 0.00416 0.04372 -3.11532 0.92795 3.01315 -1.17469 -2.23755 -0.15235 1.94300 0.01045 3.13476 3.12428 0.00214 -0.02869 3.13237 -0.00800 -3.13081 -3.13820 0.02217 -2.95596 0.22412 0.17161 -2.93150 -2.17893 -0.07099 2.03391 0.94215 3.05009 -1.12819 1.12514 -1.95996 -2.05335 1.14473 0.10707 -3.06897 -3.09055 0.01660 3.05506 -0.08039 -0.03268 3.11505 2.53850 -0.62924 0.43496 -2.73279 -1.64274 1.47270 -0.41396 2.70588 2.75496 -0.40838 3.12096 -0.01692 0.01285 -3.12503 0.01863 -3.13098 -3.12914 0.00444 3.13502 -0.02847 0.01465 3.13435 -3.11497 0.00951 0.00460 3.12909 3.11493 -0.02781 -0.03039 3.11006 -3.13031 0.01244 0.01931 -3.12113 -0.01879 3.11775 -3.13822 -0.00168 -0.01962 3.12709 3.13893 0.00245 0.00371 -3.13815 -3.13281 0.00851 0.01555 -3.12577 -3.13117 0.01070 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 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0.00001 0.00004 0.00002 0.00007 0.00005 -0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00003 0.00001 0.00003 0.00000 0.00002 0.00001 0.00002 -0.00000 0.00001 -0.00004 -0.00002 -0.00002 0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00001 -0.00003 0.00002 -0.00002 -0.00001 -0.00004 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00000 0.00003 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00003 0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00018 -0.00012 0.00018 0.00022 0.00022 0.00010 0.00004 -0.00003 -0.00007 0.00004 -0.00001 0.00038 0.00036 0.00036 0.00032 0.00030 0.00029 -0.00009 -0.00007 -0.00004 0.00001 -0.00002 0.00003 0.00005 0.00003 0.00003 0.00001 0.00015 0.00011 0.00017 0.00013 -0.00008 -0.00008 -0.00008 -0.00007 -0.00006 -0.00006 -0.00024 -0.00021 -0.00020 -0.00017 0.00008 0.00007 0.00004 0.00004 -0.00007 -0.00006 -0.00004 -0.00003 -0.00000 0.00001 -0.00002 -0.00000 -0.00005 -0.00003 0.00003 0.00004 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00003 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 3.32964 3.32557 2.53601 2.74494 2.33414 2.31655 2.59204 2.53278 2.74957 2.50469 2.65364 2.70325 2.72612 2.81459 2.85003 2.63663 2.64296 2.06541 2.06201 2.06570 2.05936 2.05631 2.06118 2.87189 2.06005 2.07068 2.79775 2.62935 2.62563 2.04769 2.65072 2.65195 2.62577 2.04301 2.62797 2.04420 2.62462 2.04538 2.62992 2.04498 2.63971 2.04763 2.63780 2.04796 2.04881 2.00847 1.94673 2.10632 2.22993 1.85266 1.81366 2.23376 2.23570 2.12846 2.27667 1.87789 1.93378 2.11422 2.23504 2.14352 2.07320 2.06584 2.14305 2.07715 2.06165 1.93190 1.92357 1.93213 1.90408 1.86951 1.90152 1.90665 1.89473 1.91793 1.91287 1.91572 1.91577 1.93203 1.91908 1.90786 1.88782 1.90690 1.90994 2.05161 2.12827 2.10300 2.10400 2.05270 2.12599 2.11948 2.07737 2.08632 2.06606 2.12899 2.08793 2.06270 2.10651 2.11397 2.06882 2.10651 2.10782 2.07203 2.08403 2.12712 2.09892 2.08149 2.10257 2.09284 2.10250 2.08773 2.09241 2.09293 2.09783 2.09633 2.09051 2.09634 2.09768 2.09296 2.09254 -1.58713 1.57638 -2.73954 -0.65470 1.44232 -0.00907 3.11215 -3.12000 0.00410 0.04376 -3.11533 0.92834 3.01351 -1.17433 -2.23723 -0.15205 1.94329 0.01036 3.13469 3.12424 0.00216 -0.02870 3.13240 -0.00795 -3.13078 -3.13817 0.02218 -2.95580 0.22423 0.17179 -2.93137 -2.17901 -0.07107 2.03383 0.94209 3.05003 -1.12826 1.12490 -1.96017 -2.05355 1.14457 0.10714 -3.06890 -3.09050 0.01664 3.05499 -0.08045 -0.03272 3.11503 2.53850 -0.62923 0.43494 -2.73279 -1.64279 1.47266 -0.41393 2.70593 2.75498 -0.40835 3.12095 -0.01692 0.01284 -3.12503 0.01864 -3.13097 -3.12914 0.00443 3.13503 -0.02843 0.01465 3.13437 -3.11498 0.00950 0.00461 3.12909 3.11493 -0.02783 -0.03040 3.11003 -3.13032 0.01245 0.01931 -3.12111 -0.01879 3.11775 -3.13824 -0.00170 -0.01963 3.12708 3.13893 0.00245 0.00371 -3.13815 -3.13282 0.00851 0.01556 -3.12576 -3.13116 0.01070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000933 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.523455e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 5 6 6 6 7 8 8 8 10 11 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 23 23 24 24 25 25 26 26 27 17 22 9 15 11 16 7 9 14 10 9 10 11 13 12 17 18 28 29 30 31 32 33 16 34 35 19 20 21 36 23 24 22 37 22 38 25 39 26 40 27 41 27 42 43 1.762 1.7598 1.342 1.4525 1.2352 1.2259 1.3717 1.3403 1.455 1.3254 1.4043 1.4305 1.4426 1.4894 1.5082 1.3952 1.3986 1.093 1.0912 1.0931 1.0898 1.0882 1.0907 1.5197 1.0901 1.0958 1.4805 1.3914 1.3894 1.0836 1.4027 1.4034 1.3895 1.0811 1.3907 1.0817 1.3889 1.0824 1.3917 1.0822 1.3969 1.0836 1.3959 1.0837 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 9 7 7 9 6 9 9 10 3 3 6 7 7 8 4 4 8 11 11 17 10 10 10 28 28 29 6 6 6 31 31 32 3 3 3 16 16 34 5 5 15 1 1 12 12 12 21 16 16 23 17 17 22 18 18 22 2 2 20 19 19 25 19 19 26 23 23 27 24 24 27 25 25 26 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 9 14 14 10 10 11 11 6 8 8 8 13 13 8 12 12 17 18 18 28 29 30 29 30 30 31 32 33 32 33 33 16 34 35 34 35 35 15 19 19 12 20 20 21 36 36 23 24 24 22 37 37 22 38 38 20 21 21 25 39 39 26 40 40 27 41 41 27 42 42 26 43 43 115.0761 111.5379 120.6844 127.7657 106.1511 103.9147 127.9851 128.0966 121.9524 130.4418 107.5965 110.7964 121.1366 128.0583 122.8155 118.786 118.3627 122.7883 119.012 118.1234 110.6895 110.2125 110.7034 109.0952 107.1151 108.949 109.242 108.5614 109.8903 109.6005 109.7616 109.7643 110.697 109.9555 109.3141 108.1621 109.258 109.4305 117.5481 121.9407 120.4935 120.5502 117.6109 121.8109 121.4375 119.025 119.5366 118.3766 121.9825 119.6292 118.1837 120.6944 121.1216 118.5347 120.694 120.7697 118.7182 119.4063 121.8754 120.2593 119.2608 120.4678 119.9109 120.4643 119.6176 119.8866 119.9159 120.1969 120.1108 119.7772 120.1114 120.188 119.9181 119.8939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 15 15 9 9 9 9 14 7 7 14 14 7 7 7 9 9 9 6 6 10 10 11 11 9 9 11 11 9 9 10 10 7 7 7 8 8 8 4 4 8 8 11 11 18 18 11 11 17 17 3 3 34 34 35 35 5 5 15 15 1 1 12 12 12 12 36 36 16 16 24 24 16 16 23 23 17 17 37 37 18 18 38 38 19 19 39 39 19 19 40 40 23 23 41 41 24 24 42 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 15 15 15 7 7 9 9 9 9 14 14 14 14 14 14 10 10 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 6 8 16 34 35 10 10 3 8 3 8 31 32 33 31 32 33 8 13 3 6 3 6 7 13 7 13 4 12 4 12 28 29 30 28 29 30 17 18 17 18 1 20 1 20 21 36 21 36 5 19 5 19 5 19 23 24 23 24 22 37 22 37 22 38 22 38 25 39 25 39 26 40 26 40 2 21 2 21 2 20 2 20 27 41 27 41 27 42 27 42 26 43 26 43 25 43 25 -90.9259 90.3268 -156.9747 -37.524 82.6265 -0.525 178.3108 -178.7613 0.2386 2.5052 -178.4949 53.1678 172.6409 -67.3045 -128.2021 -8.729 111.3256 0.5986 179.6088 179.0079 0.1229 -1.6436 179.4714 -0.4583 -179.3822 -179.8058 1.2702 -169.3638 12.8411 9.8326 -167.9625 -124.8435 -4.0673 116.5347 53.9813 174.7574 -64.6406 64.4658 -112.2973 -117.6485 65.5885 6.1345 -175.8393 -177.0753 0.951 175.042 -4.606 -1.8726 178.4794 145.4456 -36.053 24.9211 -156.5774 -94.1222 84.3792 -23.718 155.0357 157.8478 -23.3986 178.818 -0.9693 0.7362 -179.0511 1.0675 -179.3917 -179.2863 0.2544 179.6233 -1.6312 0.8395 179.585 -178.4748 0.545 0.2636 179.2835 178.4723 -1.5933 -1.7414 178.193 -179.3535 0.7125 1.1061 -178.8278 -1.0764 178.6341 -179.8067 -0.0962 -1.124 179.1688 179.8477 0.1406 0.2128 -179.8028 -179.4969 0.4875 0.8912 -179.0932 -179.4027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0576835107 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.1315999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3339,-.875,-2.6478;2.4846,3.673,.1655;-1.3625,-.7468,.2618;2.3857,-2.9542,-.2737;-.7572,1.7566,-2.0005;-2.0359,-2.9292,.6511;-1.5415,-4.176,.7646;.12,-2.7395,.2717;-1.0835,-2.0438,.3704;-.2537,-4.0879,.5286;1.4344,-2.228,-.0364;1.6347,-.7438,-.0298;.609,-5.2954,.5642;-3.4371,-2.6536,.8781;-1.5502,-.2552,-1.0682;-1.3443,1.2435,-1.0709;2.1099,-.0568,-1.1411;1.4146,-.028,1.142;-1.8876,2.0533,.0424;2.367,1.3038,-1.0971;1.6752,1.3287,1.2187;2.1552,1.9781,.0934;-1.2976,3.2886,.3146;-2.993,1.6407,.7877;-1.7879,4.0872,1.3326;-3.4977,2.4563,1.7888;-2.8912,3.6731,2.0693;1.4248,-5.1827,1.2782;.0238,-6.1668,.8524;1.0564,-5.4949,-.4095;-3.5899,-2.1721,1.8422;-3.8333,-2.0173,.0901;-3.9724,-3.5972,.864;-.8414,-.7128,-1.7617;-2.5635,-.4851,-1.4179;1.0445,-.5434,2.0191;2.7244,1.8244,-1.9746;1.5058,1.8655,2.1414;-.4443,3.6207,-.2613;-3.4874,.7005,.58;-1.3139,5.0351,1.5493;-4.3646,2.1385,2.3525;-3.2801,4.3009,2.8602; 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1.083735 2.154240 9.250172 9.584170 9.739237 5.728836 4.541356 6.297680 6.129358 5.059866 5.674222 7.586911 5.238804 4.956847 2.464721 4.298929 0.000000 8.797319 5.413037 6.016631 9.416163 6.070381 7.890335 9.125225 8.169091 7.214693 9.273819 8.286201 7.178462 10.614021 7.702687 6.293641 5.355870 7.367743 6.224924 3.876034 6.715320 5.431424 5.728252 3.392857 3.396427 2.153466 2.152299 1.084182 10.610890 11.259666 11.152067 8.005019 6.710974 8.463666 7.238300 6.560828 6.352728 7.179848 4.897342 4.292129 4.285812 2.482636 2.479926 0.000000 C20H16Cl2N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.1315999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7365,-2.8643,1.822;-3.8343,-2.1242,-.97;.7992,1.3483,.1656;2.8396,-2.4424,-.6648;-1.4342,.2427,2.6171;3.0156,2.0687,-.0985;4.2564,1.5821,-.4225;2.7362,-.1027,-.4348;2.0909,1.0986,-.0995;4.1023,.2802,-.6181;2.1575,-1.4189,-.5514;.6546,-1.5404,-.5845;5.2546,-.583,-.9992;2.8299,3.4765,.2192;.4236,1.2298,1.5637;-1.0671,.9673,1.699;-.0696,-2.2268,.3908;-.0458,-1.002,-1.6687;-2.0288,1.5996,.7678;-1.447,-2.3991,.296;-1.4182,-1.1732,-1.802;-2.0985,-1.879,-.8156;-3.2877,1.0033,.6031;-1.7247,2.7809,.074;-4.2228,1.5678,-.2547;-2.673,3.3557,-.7669;-3.917,2.7465,-.9393;5.0384,-1.1316,-1.9195;6.1484,.0251,-1.1476;5.4553,-1.3251,-.222;3.2415,4.0838,-.5866;1.7638,3.6721,.3158;3.3351,3.7153,1.1559;.9582,.3983,2.0234;.676,2.159,2.0868;.4986,-.4448,-2.4219;-1.9925,-2.9209,1.07;-1.9464,-.7598,-2.6507;-3.5136,.0885,1.1358;-.7619,3.2587,.1998;-5.1854,1.0904,-.3946;-2.4407,4.2753,-1.2911;-4.6478,3.1894,-1.6066; 0.2393990 0.1469239 0.1114632 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 725 725 725 725 725 MxSgAt= 43 MxSgA2= 43. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 706 RedAO= T EigKep= 1.14D-06 NBF= 706 NBsUse= 702 1.00D-06 EigRej= 9.67D-07 NBFU= 702 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 728 727 727 728 728 MxSgAt= 43 MxSgA2= 43. 1 -1.35603938e+00 4.00556069e+00 -5.07857200e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002285910 -0.005704720 -0.014163433 0.002701966 0.014333460 0.000445208 -0.002039137 0.005189462 0.008010261 0.015821197 -0.013288209 -0.003039861 0.008614033 0.006001324 -0.013909822 -0.011154314 0.007549365 0.000514175 -0.007435619 -0.017288457 0.004150033 0.006569029 -0.000197674 -0.000677262 0.002770623 0.002065367 -0.001051923 0.012511577 -0.005248179 -0.001531917 -0.013993001 0.007987672 0.003614450 0.000673776 -0.001390925 0.001076318 0.001593124 -0.003689431 0.000375788 -0.008033640 0.001313569 0.000442256 -0.001593878 0.000540036 -0.010638212 -0.007051568 -0.003205476 0.009185184 -0.001098979 0.003839831 0.005228753 -0.001593102 -0.001062849 0.005178809 0.000915378 -0.001147127 -0.002765666 0.002434924 0.002302211 -0.004028886 -0.000691052 0.001062430 0.005011950 -0.002041053 -0.006668995 -0.000219004 0.004694799 0.003321812 -0.001283171 -0.003818372 -0.005061015 -0.000147237 0.002157911 0.004266663 0.000435132 -0.003814791 -0.001885873 0.002340976 -0.001894508 0.002958396 0.004035183 0.001842457 0.001484763 0.000890872 -0.001896733 -0.001247542 0.000691206 0.001124303 0.000855366 -0.001971110 0.000811293 0.001270432 0.001808396 0.001012224 0.001832119 -0.001363688 -0.000252265 -0.001909949 -0.000006655 0.001078650 0.000892128 0.001635454 -0.000897227 0.000284776 0.001173066 -0.000950630 -0.000832956 -0.000110221 -0.000266226 0.000262558 -0.000242309 -0.000123527 0.000897727 0.000325817 0.000648165 -0.001271792 -0.001109532 0.001402325 -0.001220595 -0.000592762 0.000707956 0.001302901 0.000361337 -0.001215606 -0.000383827 0.000766005 -0.000516388 0.000891220 0.001156042 0.017288457 0.004898706 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2027.72807206983 -2027.72807380911 -0.000001739277 -2027.72807380228 0.000000006829 -2027.72807382860 -0.000000026318 -2027.72807382933 -0.000000000735 -2027.72807382930 0.000000000027 -2027.72807382980 -0.000000000491 -2027.72807382977 0.000000000030 -2027.72807382962 0.000000000145 -2027.72807383 9 2.020964768340e+03 -1.045508808154e+04 3.562272802668e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414489326 LenY= 1413951304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT403046.600S 2024-09-13T05:45:46.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.284177 0.162137 0.063782 -0.364034 -0.278992 0.102236 -0.194037 0.983639 0.112977 -0.447846 -0.767788 1.043668 -0.648868 -0.304650 -0.621448 0.450157 -0.174158 -1.021493 0.816815 -0.415005 -0.845844 0.693278 -0.227936 -0.252635 -0.638780 -0.385941 -0.186977 0.179588 0.169163 0.181660 0.206970 0.199487 0.199272 0.240013 0.263047 0.188970 0.196907 0.185207 0.161299 0.183365 0.168862 0.168721 0.171034 -0.00000 -101.56487 -101.56347 -19.17690 -19.13431 -19.12406 -14.40625 -14.34321 -10.28784 -10.28417 -10.28330 -10.25724 -10.25306 -10.24426 -10.22065 -10.20831 -10.20766 -10.20214 -10.19902 -10.19544 -10.19524 -10.18945 -10.18721 -10.18713 -10.18693 -10.18226 -10.18174 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4.02469 4.03326 4.05231 4.07922 4.14456 4.14691 4.16462 4.19649 4.21550 4.25365 4.32508 4.37572 4.46370 4.62209 4.82777 4.84185 4.99379 5.11883 5.12493 5.22776 5.25636 5.26363 5.40940 5.45970 5.74185 5.75659 5.85917 9.81768 9.83456 23.55428 23.65255 23.74125 23.83787 23.87061 23.90014 23.91815 23.93017 23.95604 23.96544 23.97133 23.97827 23.99037 24.04591 24.05924 24.06848 24.07663 24.09989 24.15623 24.18794 25.99995 26.04868 26.17319 26.29045 26.76271 26.86648 35.53193 35.57983 49.99178 50.00631 50.01258 215.81817 215.83711 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.055849 -0.025164 0.034598 -0.378228 -0.307504 0.182289 -0.272776 0.875832 0.086892 -0.429754 -0.584994 0.983706 -0.659438 -0.284477 -0.528230 0.308321 0.033203 -0.891873 0.756386 -0.652106 -0.989022 1.120661 -0.083116 -0.550073 -0.484714 -0.203789 -0.211271 0.182150 0.171408 0.185324 0.198469 0.201235 0.208078 0.244650 0.262928 0.187975 0.198910 0.190541 0.166393 0.186251 0.172651 0.169381 0.172449 -0.00000 -1.04433284e+00 4.03045181e+00 -9.57563107e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6544 10.2444 -2.4339 10.8590 -179.2269 -164.7413 -173.6962 8.6509 13.1362 -0.8806 -6.6721 7.8135 -1.1414 8.6509 13.1362 -0.8806 -101.8381 134.7651 -33.6309 -25.8493 29.4990 -12.2565 23.8959 12.5325 15.7220 30.2179 -7737.1595 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0.000010866 0.000003830 -0.000000278 -0.000013315 0.000002231 -0.000000960 -0.000012238 -0.000000738 0.000002361 -0.000013729 0.000003553 -0.000000929 0.000004899 0.000002890 -0.000000533 0.000006965 0.000001886 -0.000001096 0.000002153 -0.000006013 0.000002322 0.000000902 -0.000005178 0.000003533 0.000006298 0.000003580 -0.000003263 -0.000005095 -0.000005565 0.000004940 -0.000003678 0.000004017 -0.000002744 -0.000001305 -0.000005496 0.000001628 0.000005793 0.000001499 -0.000002167 0.000007494 0.000000303 -0.000001244 0.000010386 0.000004668 -0.000004641 0.000011929 0.000004399 -0.000004722 0.000013158 387.1315999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1081,-.6231,-2.5509;2.2196,3.7957,.5633;-1.449,-.8147,.2426;2.4131,-2.8509,-.1575;-1.0886,1.5494,-2.3073;-2.0706,-3.0493,.5906;-1.5156,-4.2991,.6976;.1066,-2.7626,.3012;-1.138,-2.115,.359;-.2121,-4.1403,.5177;1.4027,-2.1756,.0632;1.5338,-.6749,.1357;.7204,-5.3003,.5754;-3.5095,-2.864,.7014;-1.737,-.3692,-1.1096;-1.5194,1.1293,-1.2392;1.9127,.1042,-.958;1.333,-.035,1.363;-1.8532,2.0367,-.118;2.1098,1.4771,-.8473;1.5401,1.331,1.5106;1.9343,2.067,.3985;-1.2303,3.2925,-.0686;-2.7857,1.6854,.8701;-1.5206,4.1777,.9616;-3.0905,2.5845,1.8877;-2.4532,3.8253,1.94;1.5115,-5.1237,1.3086;.1777,-6.207,.8473;1.2064,-5.4539,-.3916;-3.8604,-3.3216,1.626;-3.7209,-1.7967,.7191;-4.0098,-3.3249,-.1513;-1.075,-.871,-1.8155;-2.7783,-.6058,-1.3551;1.0144,-.6222,2.2162;2.3885,2.0659,-1.7101;1.3906,1.8119,2.4679;-.507,3.5546,-.83;-3.2828,.7247,.8387;-1.0197,5.1375,1.0066;-3.821,2.3163,2.642;-2.6825,4.5171,2.7426; Gaussian 16 GINC-HAMILTON05 ALCAMI Optimization pyrazoxyfen CONF238 water EM64L-G16RevC.01 123 C1[X(C20H16Cl2N2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.1315999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1081,-.6231,-2.5509;2.2196,3.7957,.5633;-1.449,-.8147,.2426;2.4131,-2.8509,-.1575;-1.0886,1.5494,-2.3073;-2.0706,-3.0493,.5906;-1.5156,-4.2991,.6976;.1066,-2.7626,.3013;-1.138,-2.115,.359;-.2121,-4.1403,.5177;1.4027,-2.1756,.0632;1.5338,-.6749,.1357;.7204,-5.3003,.5755;-3.5095,-2.864,.7014;-1.737,-.3692,-1.1096;-1.5194,1.1293,-1.2392;1.9127,.1042,-.958;1.333,-.035,1.363;-1.8532,2.0367,-.118;2.1098,1.4771,-.8473;1.5401,1.331,1.5106;1.9343,2.067,.3985;-1.2303,3.2925,-.0686;-2.7857,1.6854,.8701;-1.5206,4.1777,.9616;-3.0905,2.5845,1.8877;-2.4532,3.8253,1.94;1.5115,-5.1237,1.3086;.1777,-6.207,.8473;1.2064,-5.4539,-.3916;-3.8604,-3.3216,1.626;-3.7209,-1.7967,.7191;-4.0098,-3.3249,-.1513;-1.075,-.871,-1.8155;-2.7783,-.6058,-1.3551;1.0144,-.6222,2.2162;2.3885,2.0659,-1.7101;1.3906,1.8119,2.4679;-.507,3.5546,-.83;-3.2828,.7247,.8387;-1.0197,5.1375,1.0066;-3.821,2.3163,2.642;-2.6825,4.5171,2.7426; Optimization pyrazoxyfen CONF238 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 5 6 6 6 7 8 8 8 10 11 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 23 23 24 24 25 25 26 26 27 17 22 9 15 11 16 7 9 14 10 9 10 11 13 12 17 18 28 29 30 31 32 33 16 34 35 19 20 21 36 23 24 22 37 22 38 25 39 26 40 27 41 27 42 43 1.762 1.7598 1.342 1.4525 1.2352 1.2259 1.3717 1.3403 1.455 1.3254 1.4043 1.4305 1.4426 1.4894 1.5082 1.3952 1.3986 1.093 1.0912 1.0931 1.0898 1.0882 1.0907 1.5197 1.0901 1.0958 1.4805 1.3914 1.3894 1.0836 1.4027 1.4034 1.3895 1.0811 1.3907 1.0817 1.3889 1.0824 1.3917 1.0822 1.3969 1.0836 1.3959 1.0837 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 9 7 7 9 6 9 9 10 3 3 6 7 7 8 4 4 8 11 11 17 10 10 10 28 28 29 6 6 6 31 31 32 3 3 3 16 16 34 5 5 15 1 1 12 12 12 21 16 16 23 17 17 22 18 18 22 2 2 20 19 19 25 19 19 26 23 23 27 24 24 27 25 25 26 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 9 14 14 10 10 11 11 6 8 8 8 13 13 8 12 12 17 18 18 28 29 30 29 30 30 31 32 33 32 33 33 16 34 35 34 35 35 15 19 19 12 20 20 21 36 36 23 24 24 22 37 37 22 38 38 20 21 21 25 39 39 26 40 40 27 41 41 27 42 42 26 43 43 115.0761 111.5379 120.6844 127.7657 106.1511 103.9147 127.9851 128.0966 121.9524 130.4418 107.5965 110.7964 121.1366 128.0583 122.8155 118.786 118.3627 122.7883 119.012 118.1234 110.6895 110.2125 110.7034 109.0952 107.1151 108.949 109.242 108.5614 109.8903 109.6005 109.7616 109.7643 110.697 109.9555 109.3141 108.1621 109.258 109.4305 117.5481 121.9407 120.4935 120.5502 117.6109 121.8109 121.4375 119.025 119.5366 118.3766 121.9825 119.6292 118.1837 120.6944 121.1216 118.5347 120.694 120.7697 118.7182 119.4063 121.8754 120.2593 119.2608 120.4678 119.9109 120.4643 119.6176 119.8866 119.9159 120.1969 120.1108 119.7772 120.1114 120.188 119.9181 119.8939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 15 15 9 9 9 9 14 7 7 14 14 7 7 7 9 9 9 6 6 10 10 11 11 9 9 11 11 9 9 10 10 7 7 7 8 8 8 4 4 8 8 11 11 18 18 11 11 17 17 3 3 34 34 35 35 5 5 15 15 1 1 12 12 12 12 36 36 16 16 24 24 16 16 23 23 17 17 37 37 18 18 38 38 19 19 39 39 19 19 40 40 23 23 41 41 24 24 42 42 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 15 15 15 7 7 9 9 9 9 14 14 14 14 14 14 10 10 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 6 8 16 34 35 10 10 3 8 3 8 31 32 33 31 32 33 8 13 3 6 3 6 7 13 7 13 4 12 4 12 28 29 30 28 29 30 17 18 17 18 1 20 1 20 21 36 21 36 5 19 5 19 5 19 23 24 23 24 22 37 22 37 22 38 22 38 25 39 25 39 26 40 26 40 2 21 2 21 2 20 2 20 27 41 27 41 27 42 27 42 26 43 26 43 25 43 25 43 -90.9259 90.3268 -156.9747 -37.524 82.6265 -0.525 178.3108 -178.7613 0.2386 2.5052 -178.4949 53.1678 172.6409 -67.3045 -128.2021 -8.729 111.3256 0.5986 179.6088 179.0079 0.1229 -1.6436 179.4714 -0.4583 -179.3822 -179.8058 1.2702 -169.3638 12.8411 9.8326 -167.9625 -124.8435 -4.0673 116.5347 53.9813 174.7574 -64.6406 64.4658 -112.2973 -117.6485 65.5885 6.1345 -175.8393 -177.0753 0.951 175.042 -4.606 -1.8726 178.4794 145.4456 -36.053 24.9211 -156.5774 -94.1222 84.3792 -23.718 155.0357 157.8478 -23.3986 178.818 -0.9693 0.7362 -179.0511 1.0675 -179.3917 -179.2863 0.2544 179.6233 -1.6312 0.8395 179.585 -178.4748 0.545 0.2636 179.2835 178.4723 -1.5933 -1.7414 178.193 -179.3535 0.7125 1.1061 -178.8278 -1.0764 178.6341 -179.8067 -0.0962 -1.124 179.1688 179.8477 0.1406 0.2128 -179.8028 -179.4969 0.4875 0.8912 -179.0932 -179.4027 0.6129 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00066 0.00158 0.00238 0.00356 0.00628 0.00864 0.00984 0.01281 0.01456 0.01589 0.01675 0.01690 0.01742 0.01757 0.01785 0.02050 0.02073 0.02219 0.02279 0.02367 0.02508 0.02532 0.02703 0.02741 0.02827 0.02850 0.02858 0.03069 0.03456 0.04301 0.04433 0.04545 0.05172 0.05461 0.05525 0.05726 0.05886 0.05940 0.07628 0.08860 0.09974 0.10796 0.11239 0.11470 0.11804 0.11971 0.12220 0.12280 0.12324 0.12827 0.13117 0.13605 0.13952 0.14375 0.15204 0.15443 0.16580 0.17323 0.17494 0.17794 0.18222 0.18366 0.18520 0.19027 0.19225 0.19338 0.19526 0.19699 0.20067 0.20746 0.21088 0.21562 0.22933 0.24014 0.24629 0.24886 0.25536 0.25958 0.26410 0.28261 0.29667 0.30094 0.30521 0.31579 0.31937 0.32772 0.33320 0.33512 0.33815 0.34001 0.34202 0.34483 0.34506 0.34989 0.35596 0.35730 0.35791 0.35858 0.35911 0.35995 0.36346 0.36450 0.36521 0.37453 0.39761 0.40352 0.40957 0.41468 0.41890 0.43352 0.44632 0.45134 0.46016 0.46308 0.46948 0.47441 0.50231 0.50357 0.50706 0.55759 0.71682 0.75542 1.99232 Angle between quadratic step and forces= 80.88 degrees. 1 2 0.00025097 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.32966 3.32559 2.53601 2.74492 2.33413 2.31655 2.59205 2.53276 2.74958 2.50468 2.65366 2.70325 2.72612 2.81459 2.85003 2.63663 2.64296 2.06541 2.06201 2.06570 2.05935 2.05631 2.06119 2.87190 2.06005 2.07068 2.79774 2.62936 2.62564 2.04769 2.65072 2.65195 2.62577 2.04301 2.62796 2.04419 2.62462 2.04538 2.62992 2.04498 2.63971 2.04763 2.63780 2.04796 2.04881 2.00846 1.94670 2.10634 2.22993 1.85269 1.81365 2.23376 2.23571 2.12847 2.27664 1.87791 1.93376 2.11423 2.23504 2.14354 2.07321 2.06582 2.14306 2.07715 2.06164 1.93190 1.92357 1.93214 1.90407 1.86951 1.90152 1.90663 1.89475 1.91795 1.91289 1.91570 1.91575 1.93203 1.91909 1.90789 1.88778 1.90691 1.90992 2.05160 2.12827 2.10301 2.10400 2.05270 2.12600 2.11948 2.07738 2.08631 2.06606 2.12900 2.08792 2.06269 2.10651 2.11397 2.06882 2.10651 2.10783 2.07202 2.08403 2.12713 2.09892 2.08149 2.10256 2.09284 2.10250 2.08772 2.09242 2.09293 2.09783 2.09633 2.09051 2.09634 2.09768 2.09297 2.09254 -1.58696 1.57650 -2.73973 -0.65492 1.44210 -0.00916 3.11211 -3.11997 0.00416 0.04372 -3.11532 0.92795 3.01315 -1.17469 -2.23755 -0.15235 1.94300 0.01045 3.13476 3.12428 0.00214 -0.02869 3.13237 -0.00800 -3.13081 -3.13820 0.02217 -2.95596 0.22412 0.17161 -2.93150 -2.17893 -0.07099 2.03391 0.94215 3.05009 -1.12819 1.12514 -1.95996 -2.05335 1.14473 0.10707 -3.06897 -3.09055 0.01660 3.05506 -0.08039 -0.03268 3.11505 2.53850 -0.62924 0.43496 -2.73279 -1.64274 1.47270 -0.41396 2.70588 2.75496 -0.40838 3.12096 -0.01692 0.01285 -3.12503 0.01863 -3.13098 -3.12914 0.00444 3.13502 -0.02847 0.01465 3.13435 -3.11497 0.00951 0.00460 3.12909 3.11493 -0.02781 -0.03039 3.11006 -3.13031 0.01244 0.01931 -3.12113 -0.01879 3.11775 -3.13822 -0.00168 -0.01962 3.12709 3.13893 0.00245 0.00371 -3.13815 -3.13281 0.00851 0.01555 -3.12577 -3.13117 0.01070 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00003 0.00002 0.00000 -0.00004 0.00003 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 -0.00021 0.00023 0.00027 0.00027 0.00004 -0.00001 0.00000 -0.00003 0.00006 0.00003 0.00044 0.00041 0.00041 0.00038 0.00034 0.00035 -0.00004 -0.00004 -0.00003 0.00000 0.00001 0.00005 0.00002 0.00002 -0.00002 -0.00003 0.00016 0.00014 0.00021 0.00019 -0.00012 -0.00012 -0.00012 -0.00012 -0.00011 -0.00011 -0.00032 -0.00024 -0.00030 -0.00022 0.00011 0.00011 0.00004 0.00003 -0.00011 -0.00010 -0.00004 -0.00003 0.00004 0.00004 0.00001 0.00001 -0.00001 -0.00000 0.00003 0.00006 0.00003 0.00005 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00003 0.00005 0.00001 0.00003 -0.00003 -0.00003 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00003 -0.00000 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00003 0.00002 0.00000 -0.00004 0.00003 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 -0.00021 0.00023 0.00027 0.00027 0.00004 -0.00001 0.00000 -0.00003 0.00006 0.00003 0.00044 0.00041 0.00041 0.00038 0.00034 0.00035 -0.00004 -0.00004 -0.00003 0.00000 0.00001 0.00005 0.00002 0.00002 -0.00002 -0.00003 0.00016 0.00014 0.00021 0.00019 -0.00012 -0.00012 -0.00012 -0.00012 -0.00011 -0.00011 -0.00032 -0.00024 -0.00030 -0.00022 0.00011 0.00011 0.00004 0.00003 -0.00011 -0.00010 -0.00004 -0.00003 0.00004 0.00004 0.00001 0.00001 -0.00001 -0.00000 0.00003 0.00006 0.00003 0.00005 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00003 0.00005 0.00001 0.00003 -0.00003 -0.00003 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00003 -0.00000 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 3.32965 3.32557 2.53600 2.74494 2.33414 2.31655 2.59204 2.53279 2.74957 2.50469 2.65365 2.70325 2.72611 2.81459 2.85003 2.63663 2.64296 2.06541 2.06201 2.06570 2.05936 2.05631 2.06118 2.87190 2.06005 2.07068 2.79775 2.62935 2.62563 2.04769 2.65072 2.65195 2.62577 2.04301 2.62796 2.04420 2.62462 2.04538 2.62992 2.04498 2.63970 2.04763 2.63780 2.04796 2.04881 2.00848 1.94672 2.10633 2.22993 1.85268 1.81366 2.23376 2.23570 2.12845 2.27668 1.87790 1.93377 2.11423 2.23504 2.14353 2.07319 2.06585 2.14305 2.07715 2.06165 1.93189 1.92357 1.93213 1.90408 1.86951 1.90152 1.90665 1.89474 1.91792 1.91286 1.91573 1.91577 1.93204 1.91909 1.90785 1.88781 1.90689 1.90994 2.05160 2.12827 2.10301 2.10400 2.05271 2.12599 2.11948 2.07737 2.08632 2.06606 2.12900 2.08793 2.06270 2.10651 2.11396 2.06882 2.10651 2.10782 2.07203 2.08404 2.12712 2.09892 2.08149 2.10257 2.09284 2.10249 2.08773 2.09241 2.09293 2.09783 2.09633 2.09051 2.09634 2.09768 2.09297 2.09254 -1.58721 1.57629 -2.73950 -0.65464 1.44237 -0.00912 3.11210 -3.11997 0.00414 0.04379 -3.11529 0.92840 3.01356 -1.17427 -2.23717 -0.15201 1.94335 0.01041 3.13473 3.12424 0.00215 -0.02868 3.13242 -0.00798 -3.13079 -3.13823 0.02214 -2.95580 0.22426 0.17182 -2.93131 -2.17905 -0.07111 2.03379 0.94203 3.04998 -1.12831 1.12482 -1.96020 -2.05365 1.14451 0.10718 -3.06887 -3.09051 0.01663 3.05495 -0.08049 -0.03272 3.11502 2.53854 -0.62920 0.43496 -2.73278 -1.64275 1.47269 -0.41392 2.70594 2.75499 -0.40833 3.12095 -0.01692 0.01284 -3.12503 0.01864 -3.13098 -3.12913 0.00443 3.13505 -0.02842 0.01466 3.13438 -3.11501 0.00949 0.00459 3.12909 3.11493 -0.02783 -0.03041 3.11003 -3.13031 0.01245 0.01932 -3.12110 -0.01879 3.11775 -3.13824 -0.00170 -0.01962 3.12709 3.13892 0.00245 0.00371 -3.13816 -3.13282 0.00851 0.01557 -3.12576 -3.13116 0.01070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001250 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.497221e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 5 6 6 6 7 8 8 8 10 11 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 23 23 24 24 25 25 26 26 27 17 22 9 15 11 16 7 9 14 10 9 10 11 13 12 17 18 28 29 30 31 32 33 16 34 35 19 20 21 36 23 24 22 37 22 38 25 39 26 40 27 41 27 42 43 1.762 1.7598 1.342 1.4525 1.2352 1.2259 1.3717 1.3403 1.455 1.3254 1.4043 1.4305 1.4426 1.4894 1.5082 1.3952 1.3986 1.093 1.0912 1.0931 1.0898 1.0882 1.0907 1.5197 1.0901 1.0958 1.4805 1.3914 1.3894 1.0836 1.4027 1.4034 1.3895 1.0811 1.3907 1.0817 1.3889 1.0824 1.3917 1.0822 1.3969 1.0836 1.3959 1.0837 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 9 7 7 9 6 9 9 10 3 3 6 7 7 8 4 4 8 11 11 17 10 10 10 28 28 29 6 6 6 31 31 32 3 3 3 16 16 34 5 5 15 1 1 12 12 12 21 16 16 23 17 17 22 18 18 22 2 2 20 19 19 25 19 19 26 23 23 27 24 24 27 25 25 26 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 9 14 14 10 10 11 11 6 8 8 8 13 13 8 12 12 17 18 18 28 29 30 29 30 30 31 32 33 32 33 33 16 34 35 34 35 35 15 19 19 12 20 20 21 36 36 23 24 24 22 37 37 22 38 38 20 21 21 25 39 39 26 40 40 27 41 41 27 42 42 26 43 43 115.0761 111.5379 120.6844 127.7657 106.1511 103.9147 127.9851 128.0966 121.9524 130.4418 107.5965 110.7964 121.1366 128.0583 122.8155 118.786 118.3627 122.7883 119.012 118.1234 110.6895 110.2125 110.7034 109.0952 107.1151 108.949 109.242 108.5614 109.8903 109.6005 109.7616 109.7643 110.697 109.9555 109.3141 108.1621 109.258 109.4305 117.5481 121.9407 120.4935 120.5502 117.6109 121.8109 121.4375 119.025 119.5366 118.3766 121.9825 119.6292 118.1837 120.6944 121.1216 118.5347 120.694 120.7697 118.7182 119.4063 121.8754 120.2593 119.2608 120.4678 119.9109 120.4643 119.6176 119.8866 119.9159 120.1969 120.1108 119.7772 120.1114 120.188 119.9181 119.8939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 15 15 9 9 9 9 14 7 7 14 14 7 7 7 9 9 9 6 6 10 10 11 11 9 9 11 11 9 9 10 10 7 7 7 8 8 8 4 4 8 8 11 11 18 18 11 11 17 17 3 3 34 34 35 35 5 5 15 15 1 1 12 12 12 12 36 36 16 16 24 24 16 16 23 23 17 17 37 37 18 18 38 38 19 19 39 39 19 19 40 40 23 23 41 41 24 24 42 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 15 15 15 7 7 9 9 9 9 14 14 14 14 14 14 10 10 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 6 8 16 34 35 10 10 3 8 3 8 31 32 33 31 32 33 8 13 3 6 3 6 7 13 7 13 4 12 4 12 28 29 30 28 29 30 17 18 17 18 1 20 1 20 21 36 21 36 5 19 5 19 5 19 23 24 23 24 22 37 22 37 22 38 22 38 25 39 25 39 26 40 26 40 2 21 2 21 2 20 2 20 27 41 27 41 27 42 27 42 26 43 26 43 25 43 25 -90.9259 90.3268 -156.9747 -37.524 82.6265 -0.525 178.3108 -178.7613 0.2386 2.5052 -178.4949 53.1678 172.6409 -67.3045 -128.2021 -8.729 111.3256 0.5986 179.6088 179.0079 0.1229 -1.6436 179.4714 -0.4583 -179.3822 -179.8058 1.2702 -169.3638 12.8411 9.8326 -167.9625 -124.8435 -4.0673 116.5347 53.9813 174.7574 -64.6406 64.4658 -112.2973 -117.6485 65.5885 6.1345 -175.8393 -177.0753 0.951 175.042 -4.606 -1.8726 178.4794 145.4456 -36.053 24.9211 -156.5774 -94.1222 84.3792 -23.718 155.0357 157.8478 -23.3986 178.818 -0.9693 0.7362 -179.0511 1.0675 -179.3917 -179.2863 0.2544 179.6233 -1.6312 0.8395 179.585 -178.4748 0.545 0.2636 179.2835 178.4723 -1.5933 -1.7414 178.193 -179.3535 0.7125 1.1061 -178.8278 -1.0764 178.6341 -179.8067 -0.0962 -1.124 179.1688 179.8477 0.1406 0.2128 -179.8028 -179.4969 0.4875 0.8912 -179.0932 -179.4027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 733 A 706 A 706 1134 733 104 104 2844.1690608077 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0584761536 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.407034 0.000000 4.526993 5.900653 0.000000 3.284051 6.688419 4.384315 0.000000 3.872709 4.922478 3.495805 6.020493 0.000000 5.763440 8.078476 2.345434 4.549995 5.523556 0.000000 6.098950 8.916041 3.514612 4.273483 6.589091 1.371655 0.000000 4.088805 6.895289 2.493542 2.353302 5.179379 2.215004 2.269233 0.000000 4.607689 6.800875 1.341997 3.663182 4.531971 1.340282 2.242233 1.404255 0.000000 5.212497 8.300288 3.558797 3.001592 6.412527 2.156298 1.325421 1.430500 2.232576 0.000000 3.121108 6.047654 3.164897 1.235168 5.069621 3.620149 3.664434 1.442599 2.558627 2.583390 0.000000 2.747807 4.543069 2.988012 2.365226 4.218142 4.340130 4.769623 2.534325 3.043428 3.899061 1.508174 0.000000 5.794483 9.218715 4.993721 3.066204 7.648513 3.585586 2.452886 2.625183 3.694129 1.489418 3.239057 4.716892 0.000000 6.867054 8.785985 2.942034 5.984554 5.864291 1.455013 2.456709 3.639605 2.510392 3.540595 5.001096 5.526938 4.882951 0.000000 4.114154 5.983277 1.452549 4.928326 2.352790 3.191388 4.331182 3.334301 2.358640 4.381119 3.807345 3.513138 5.761343 3.556030 0.000000 4.236721 4.933449 2.445381 5.698825 1.225867 4.594869 5.763569 4.490392 3.636606 5.706474 4.599672 3.803603 7.046165 4.865444 1.519743 0.000000 1.761981 4.004434 3.686019 3.102292 3.594000 5.311247 5.820908 3.614704 3.995749 4.970673 2.549581 1.395242 5.742937 6.400269 3.683316 3.592868 0.000000 4.033045 4.012502 3.098859 3.377569 4.673949 4.611684 5.171040 3.173518 3.382372 4.467086 2.505327 1.398593 5.358965 5.647202 3.956048 4.032789 2.396333 0.000000 5.355838 4.488469 2.902355 6.487789 2.369585 5.139721 6.396960 5.200918 4.239696 6.422749 5.326994 4.346112 7.806055 5.237451 2.604795 1.480499 4.315269 4.078879 0.000000 2.704261 2.716176 4.371010 4.393177 3.516657 6.327111 6.992496 4.827759 4.990683 6.229709 3.830323 2.435015 7.063123 7.267757 4.274974 3.666826 1.391395 2.788468 4.068226 0.000000 4.542714 2.726567 3.891846 4.586135 4.640478 5.750728 6.457215 4.502732 4.513654 5.830095 3.796021 2.431797 6.746809 6.614457 4.527148 4.118556 2.781598 1.389428 3.829483 2.430112 0.000000 3.995679 1.759825 4.446941 4.972387 4.089871 6.500248 7.246958 5.164787 5.189388 6.568956 4.288918 2.783428 7.468713 7.351275 4.656974 3.935613 2.385984 2.389652 3.822653 1.389499 1.390656 0.000000 5.713008 3.543242 4.124776 7.143117 2.840835 6.431139 7.635500 6.211957 5.425136 7.525051 6.070441 4.839657 8.834899 6.609819 3.840374 2.476573 4.564468 4.437625 1.402700 3.880520 3.743895 3.425580 0.000000 6.401691 5.440687 2.903583 6.975773 3.604790 4.796557 6.120196 5.336058 4.173557 6.378529 5.753344 4.976775 7.821654 4.609646 3.039818 2.522339 5.283612 4.490704 1.403353 5.192211 4.387314 4.758819 2.425561 0.000000 6.967917 3.780719 5.044380 8.131884 4.216629 7.257406 8.480884 7.158999 6.332994 8.431915 7.051022 5.792994 9.746909 7.321765 5.001063 3.759798 5.662583 5.104016 2.420750 4.872870 4.215837 4.087560 1.388889 2.796507 0.000000 7.550866 5.605271 4.117706 8.001053 4.762033 5.870538 7.161076 6.428866 5.313600 7.442116 6.795359 5.922648 8.855211 5.591865 4.420456 3.789963 6.267510 5.167694 2.419502 5.979153 4.812149 5.266355 2.790834 1.391695 2.420868 0.000000 7.794932 4.871475 5.041686 8.523579 5.008113 7.016232 8.272108 7.255197 6.286131 8.396120 7.375672 6.277156 9.757477 6.884470 5.235135 4.271738 6.426879 5.437798 2.791863 5.839830 4.727823 4.971662 2.411164 2.415442 1.396873 1.395862 0.000000 5.958772 8.978428 5.335543 2.850863 8.022732 4.201174 3.196290 2.926262 4.119945 2.136169 3.202177 4.600829 1.092966 5.539441 6.245386 7.401130 5.712172 5.092068 8.039059 6.969660 6.457832 7.260363 8.958003 8.063552 9.789217 8.996115 9.808171 0.000000 6.815795 10.212976 5.664699 4.155708 8.468545 3.884790 2.555305 3.488155 4.326009 2.128858 4.285777 5.740197 1.091166 4.979209 6.447892 7.813760 6.789768 6.300350 8.544847 8.102526 7.688764 8.470344 9.646868 8.430401 10.523254 9.436874 10.428885 1.779190 0.000000 5.367790 9.353841 5.382914 2.878629 7.614656 4.181534 3.151019 2.988763 4.148286 2.136460 3.315533 4.819176 1.093122 5.490164 5.918881 7.175437 5.631404 5.697313 8.095971 7.004530 7.054369 7.597279 9.085250 8.276354 10.101243 9.395485 10.243619 1.758607 1.777698 0.000000 7.768668 9.420879 3.743432 6.539060 6.846895 2.085606 2.704763 4.219589 3.236154 3.899886 5.608598 6.190628 5.099254 1.089763 4.550764 5.787972 7.193182 6.151649 5.981782 8.049165 7.129216 8.007679 7.316814 5.176510 7.883888 5.961848 7.290872 5.675001 5.023750 5.855751 0.000000 6.785868 8.160231 2.520489 6.285359 5.223424 2.075841 3.335565 3.969575 2.627201 4.224314 5.179308 5.404704 5.658665 1.088151 3.052559 4.152507 6.177643 5.390756 4.345548 6.867971 6.171467 6.856550 5.720450 3.608624 6.371283 4.577980 5.891017 6.228491 5.887798 6.235951 1.779678 0.000000 7.105409 9.487854 3.607466 6.440346 6.077814 2.094430 2.809069 4.179206 3.157729 3.941462 5.537324 6.151129 5.177315 1.090732 3.849713 5.217810 6.890941 6.454615 5.779123 7.809834 7.432377 8.044063 7.177902 5.257791 7.982670 6.318506 7.610601 5.987600 5.180602 5.639053 1.783552 1.782263 0.000000 3.276300 6.187999 2.092638 4.340019 2.469850 3.394950 4.273395 3.074895 2.505998 4.108105 3.371983 3.263667 5.343987 4.029100 1.090132 2.128573 3.257665 4.074375 3.455690 4.073577 4.769722 4.752821 4.517826 4.083445 5.779277 5.451341 6.169159 5.876638 6.093669 5.313691 5.060490 3.779225 4.171880 0.000000 5.030653 6.930564 2.088886 5.781514 2.899351 3.202726 4.410096 3.964630 2.811827 4.752442 4.685814 4.563092 6.164909 3.140557 1.095758 2.146810 4.761005 4.961564 3.060826 5.337627 5.532805 5.694507 4.387244 3.193900 5.461690 4.559719 5.531497 6.775627 6.705411 6.349088 4.175382 2.570849 3.218598 1.784326 0.000000 4.890932 4.868549 3.162337 3.543695 5.440599 4.248643 4.714474 3.012030 3.210989 4.094588 2.683147 2.144960 4.966148 5.271239 4.323744 4.628983 3.377833 1.083593 4.554244 3.871956 2.142223 3.373754 5.058050 4.645155 5.571282 5.219347 5.646253 4.618858 5.810672 5.493879 5.603484 5.103298 6.176718 4.547750 5.209516 0.000000 2.831312 2.861610 5.180534 5.156267 3.565677 7.165403 7.845561 5.706791 5.847894 7.088230 4.701813 3.413179 7.890972 8.056418 4.828048 4.046063 2.154185 3.869401 4.530755 1.081116 3.410671 2.156935 4.158708 5.794390 5.184428 6.575187 6.313502 7.846787 8.937010 7.725579 8.899706 7.625371 8.510550 4.542298 5.827547 4.952783 0.000000 5.624252 2.872372 4.462533 5.447946 5.386824 6.255878 6.994560 5.221973 5.124618 6.465276 4.656505 3.412283 7.390083 6.999670 5.228505 4.761993 3.863324 2.152927 4.154472 3.408804 1.081741 2.154829 3.936389 4.473282 4.042404 4.584122 4.371121 7.032814 8.270447 7.810422 7.391541 6.496728 7.900051 5.623589 6.151445 2.475831 4.303038 0.000000 5.220496 3.071451 4.596606 7.071815 2.557711 6.933616 8.064221 6.446977 5.827188 7.817565 6.105752 4.794405 9.049342 7.249704 4.121576 2.659817 4.216222 4.591340 2.150182 3.341281 3.822770 3.111582 1.082370 3.402474 2.150591 3.873149 3.396091 9.162988 9.928325 9.180521 8.034913 6.431597 7.749698 4.569483 4.769009 5.388840 3.372674 4.184964 0.000000 6.509049 6.307477 2.467347 6.798590 3.923202 3.971680 5.327423 4.892676 3.590793 5.761961 5.564823 5.064873 7.238421 3.598417 2.716989 2.755189 5.532268 4.707245 2.163416 5.699943 4.907138 5.404995 3.410234 1.082155 3.878633 2.143936 3.393371 7.576900 7.747480 7.735734 4.162455 2.561935 4.231717 3.803374 2.614794 4.709342 6.360768 5.067287 4.300933 0.000000 7.458052 3.534151 6.016323 8.772332 4.884763 8.264457 9.454631 8.011064 7.282249 9.325628 7.761385 6.407992 10.590555 8.385413 5.942728 4.621549 6.147504 5.693585 3.402110 5.160325 4.614800 4.303904 2.145745 3.879984 1.083558 3.403263 2.155909 10.573026 11.408604 10.912741 8.944795 7.447255 9.049454 6.638456 6.454056 6.226929 5.332035 4.359418 2.478119 4.962114 0.000000 8.411890 6.557348 4.602840 8.567416 5.705198 6.005167 7.270393 6.833742 5.660929 7.695686 7.356229 6.625869 9.105270 5.540581 5.062557 4.665856 7.122324 5.807567 3.401178 6.932079 5.567081 6.182117 3.874524 2.146941 3.403010 1.083735 2.154240 9.250172 9.584170 9.739237 5.728836 4.541356 6.297680 6.129358 5.059866 5.674222 7.586911 5.238804 4.956847 2.464721 4.298929 0.000000 8.797319 5.413037 6.016631 9.416163 6.070381 7.890335 9.125225 8.169091 7.214693 9.273819 8.286201 7.178462 10.614021 7.702687 6.293641 5.355870 7.367743 6.224924 3.876034 6.715320 5.431424 5.728252 3.392857 3.396427 2.153466 2.152299 1.084182 10.610890 11.259666 11.152067 8.005019 6.710974 8.463666 7.238300 6.560828 6.352728 7.179848 4.897342 4.292129 4.285812 2.482636 2.479926 0.000000 C20H16Cl2N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.1315999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7365,-2.8643,1.822;-3.8343,-2.1242,-.97;.7992,1.3483,.1656;2.8396,-2.4424,-.6648;-1.4342,.2427,2.6171;3.0156,2.0687,-.0985;4.2564,1.5821,-.4225;2.7362,-.1027,-.4348;2.0909,1.0986,-.0995;4.1023,.2802,-.6181;2.1575,-1.4189,-.5514;.6546,-1.5404,-.5845;5.2546,-.583,-.9992;2.8299,3.4765,.2192;.4236,1.2298,1.5637;-1.0671,.9673,1.699;-.0696,-2.2268,.3908;-.0458,-1.002,-1.6687;-2.0288,1.5996,.7678;-1.447,-2.3991,.296;-1.4182,-1.1732,-1.802;-2.0985,-1.879,-.8156;-3.2877,1.0033,.6031;-1.7247,2.7809,.074;-4.2228,1.5678,-.2547;-2.673,3.3557,-.7669;-3.917,2.7465,-.9393;5.0384,-1.1316,-1.9195;6.1484,.0251,-1.1476;5.4553,-1.3251,-.222;3.2415,4.0838,-.5866;1.7638,3.6721,.3158;3.3351,3.7153,1.1559;.9582,.3983,2.0234;.676,2.159,2.0868;.4986,-.4448,-2.4219;-1.9925,-2.9209,1.07;-1.9464,-.7598,-2.6507;-3.5136,.0885,1.1358;-.7619,3.2587,.1998;-5.1854,1.0904,-.3946;-2.4407,4.2753,-1.2911;-4.6478,3.1894,-1.6066; 0.2393990 0.1469239 0.1114632 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 706 RedAO= T EigKep= 1.14D-06 NBF= 706 NBsUse= 702 1.00D-06 EigRej= 9.67D-07 NBFU= 702 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 728 728 728 728 728 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2027.72807382994 -2027.72807382977 0.000000000176 -2027.72807383 2 2.020964767871e+03 -1.045508808048e+04 3.562272802083e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414489326 LenY= 1413951304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13284 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 6.22D-14 1.00D-09 XBig12= 3.66D+02 7.89D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 6.22D-14 1.00D-09 XBig12= 7.04D+01 1.43D+00. 129 vectors produced by pass 2 Test12= 6.22D-14 1.00D-09 XBig12= 5.99D-01 8.88D-02. 129 vectors produced by pass 3 Test12= 6.22D-14 1.00D-09 XBig12= 2.77D-03 4.46D-03. 129 vectors produced by pass 4 Test12= 6.22D-14 1.00D-09 XBig12= 8.41D-06 2.83D-04. 123 vectors produced by pass 5 Test12= 6.22D-14 1.00D-09 XBig12= 1.89D-08 1.10D-05. 69 vectors produced by pass 6 Test12= 6.22D-14 1.00D-09 XBig12= 3.41D-11 3.96D-07. 4 vectors produced by pass 7 Test12= 6.22D-14 1.00D-09 XBig12= 5.03D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 841 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 413.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 481.986 15.673 407.806 31.596 -55.698 349.756 498.492 17.221 439.030 34.552 -68.317 382.022 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT125178.500S 2024-09-13T10:07:38.000 -101.56487 -101.56347 -19.17690 -19.13431 -19.12406 -14.40625 -14.34321 -10.28784 -10.28417 -10.28330 -10.25724 -10.25306 -10.24426 -10.22065 -10.20831 -10.20766 -10.20214 -10.19902 -10.19544 -10.19524 -10.18945 -10.18721 -10.18713 -10.18693 -10.18226 -10.18174 -10.16641 -9.47969 -9.47831 -7.24426 -7.24282 -7.23457 -7.23410 -7.23318 -7.23278 -1.10917 -1.06637 -1.05617 -1.05278 -0.91871 -0.88355 -0.87221 -0.86730 -0.84124 -0.81660 -0.78185 -0.77060 -0.76016 -0.75596 -0.74787 -0.74156 -0.70232 -0.64944 -0.64458 -0.63528 -0.61685 -0.61490 -0.58874 -0.57677 -0.56850 -0.55080 -0.52700 -0.51435 -0.50807 -0.50332 -0.49442 -0.48637 -0.48101 -0.47985 -0.46811 -0.46338 -0.45053 -0.44809 -0.44784 -0.44165 -0.43132 -0.43006 -0.42396 -0.42134 -0.40805 -0.40630 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1.72585 1.73437 1.74602 1.75575 1.76013 1.77213 1.77355 1.78812 1.79290 1.80264 1.80720 1.81297 1.82685 1.83379 1.84992 1.85677 1.87564 1.88091 1.89585 1.91276 1.91708 1.92099 1.92669 1.93213 1.94396 1.94793 1.95342 1.95664 1.96047 1.96819 1.97454 1.98423 1.98674 2.00136 2.00221 2.01251 2.01479 2.02674 2.03223 2.04286 2.04715 2.05251 2.06464 2.06934 2.07614 2.09428 2.09972 2.10145 2.12301 2.13922 2.14294 2.15703 2.16519 2.19139 2.19920 2.20395 2.22582 2.23337 2.25409 2.26383 2.28188 2.29354 2.32558 2.32768 2.33564 2.34993 2.35299 2.37287 2.37807 2.39611 2.40994 2.43252 2.44371 2.44587 2.45442 2.46082 2.47440 2.47883 2.48338 2.49769 2.50870 2.52613 2.53635 2.54180 2.55584 2.56567 2.57028 2.57486 2.59459 2.59975 2.60724 2.62440 2.63142 2.64108 2.65801 2.66069 2.66916 2.67666 2.67970 2.69395 2.70138 2.71660 2.72317 2.73180 2.74357 2.75813 2.76727 2.77248 2.77825 2.78591 2.78652 2.79575 2.80611 2.81280 2.81930 2.83577 2.84681 2.84954 2.85234 2.86111 2.86881 2.87913 2.88161 2.89184 2.90100 2.90327 2.91529 2.92697 2.93166 2.93947 2.94630 2.95055 2.96598 2.97404 2.99645 2.99922 3.00201 3.01799 3.04025 3.04951 3.05998 3.07363 3.10804 3.11238 3.12676 3.13671 3.15885 3.16925 3.17423 3.19980 3.20613 3.23767 3.26081 3.26724 3.29096 3.32702 3.33727 3.34436 3.36301 3.37134 3.38427 3.40173 3.41020 3.42381 3.47157 3.49202 3.51693 3.54178 3.54559 3.55197 3.59044 3.61948 3.62702 3.65230 3.73349 3.75850 3.77178 3.79719 3.80788 3.82270 3.82825 3.84353 3.86620 3.87855 3.90371 3.93500 3.99772 3.99930 4.02469 4.03326 4.05231 4.07922 4.14456 4.14691 4.16462 4.19649 4.21550 4.25365 4.32508 4.37572 4.46370 4.62209 4.82777 4.84185 4.99379 5.11883 5.12493 5.22776 5.25636 5.26363 5.40940 5.45970 5.74185 5.75659 5.85917 9.81768 9.83456 23.55428 23.65255 23.74125 23.83787 23.87061 23.90014 23.91815 23.93017 23.95604 23.96544 23.97133 23.97827 23.99037 24.04591 24.05924 24.06848 24.07663 24.09989 24.15623 24.18794 25.99995 26.04868 26.17319 26.29045 26.76271 26.86648 35.53193 35.57983 49.99178 50.00631 50.01258 215.81817 215.83711 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.055849 -0.025164 0.034598 -0.378228 -0.307504 0.182289 -0.272776 0.875832 0.086892 -0.429754 -0.584994 0.983706 -0.659438 -0.284477 -0.528230 0.308321 0.033203 -0.891873 0.756386 -0.652106 -0.989022 1.120661 -0.083116 -0.550073 -0.484714 -0.203789 -0.211271 0.182150 0.171408 0.185324 0.198469 0.201235 0.208078 0.244650 0.262928 0.187975 0.198910 0.190541 0.166393 0.186251 0.172651 0.169381 0.172449 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O O N N C C C C C C C C C C C C C C C C C C C C 0.055849 -0.025164 0.034598 -0.378228 -0.307504 0.182289 -0.272776 0.875832 0.086892 -0.429754 -0.584994 0.983706 -0.120557 0.323305 -0.020652 0.308321 0.033203 -0.703898 0.756386 -0.453196 -0.798481 1.120661 0.083276 -0.363823 -0.312063 -0.034408 -0.038822 0.00000 -1.04433271e+00 4.03045152e+00 -9.57563011e-01 4.81986004e+02 1.56727902e+01 4.07806061e+02 3.15956740e+01 -5.56981011e+01 3.49755959e+02 -5.1592 -0.0004 0.0018 0.0020 7.6480 11.3488 20.4433 21.4489 38.7480 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8058 20.7983 38.5819 42.6414 51.1983 73.7647 80.3706 88.6441 106.7297 125.5745 126.1399 146.4656 151.5324 162.4540 167.7873 177.9977 190.5846 201.3378 216.2081 226.0974 256.5638 272.2386 302.9317 312.9200 369.8056 379.2372 396.6622 403.5082 416.9512 426.5682 430.6894 435.8741 464.9113 507.3522 532.7042 575.0122 576.1752 601.6862 613.3009 629.2943 648.5139 671.0361 679.0539 702.7575 711.4548 732.0057 739.9820 768.7648 786.6349 794.1532 809.5793 836.9326 865.7246 886.6261 915.8046 933.1109 958.4114 980.0801 989.4055 1000.3843 1007.0381 1014.2068 1016.9963 1022.4754 1043.0635 1055.5921 1058.0980 1068.3490 1088.3521 1110.0917 1115.5002 1149.9855 1154.2123 1169.0214 1182.5022 1209.3607 1217.3887 1251.2717 1265.4256 1288.3082 1303.2442 1307.7838 1336.3406 1343.3921 1361.9777 1385.7866 1401.2560 1406.6110 1432.0066 1446.9806 1451.8816 1465.1088 1469.4919 1472.6718 1474.0595 1489.1306 1494.8827 1508.1839 1522.1572 1546.8135 1559.9181 1587.4003 1611.4416 1613.9603 1621.9123 1631.8870 1677.7918 3037.5955 3039.6066 3062.8806 3093.8524 3120.2906 3120.7746 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrazoxyfen CONF238 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 733 A 706 A 706 1134 733 104 104 2844.1690608078 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0584761536 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.407034 0.000000 4.526993 5.900653 0.000000 3.284051 6.688419 4.384315 0.000000 3.872709 4.922478 3.495805 6.020493 0.000000 5.763440 8.078476 2.345434 4.549995 5.523556 0.000000 6.098950 8.916041 3.514612 4.273483 6.589091 1.371655 0.000000 4.088805 6.895289 2.493542 2.353302 5.179379 2.215004 2.269233 0.000000 4.607689 6.800875 1.341997 3.663182 4.531971 1.340282 2.242233 1.404255 0.000000 5.212497 8.300288 3.558797 3.001592 6.412527 2.156298 1.325421 1.430500 2.232576 0.000000 3.121108 6.047654 3.164897 1.235168 5.069621 3.620149 3.664434 1.442599 2.558627 2.583390 0.000000 2.747807 4.543069 2.988012 2.365226 4.218142 4.340130 4.769623 2.534325 3.043428 3.899061 1.508174 0.000000 5.794483 9.218715 4.993721 3.066204 7.648513 3.585586 2.452886 2.625183 3.694129 1.489418 3.239057 4.716892 0.000000 6.867054 8.785985 2.942034 5.984554 5.864291 1.455013 2.456709 3.639605 2.510392 3.540595 5.001096 5.526938 4.882951 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3.401178 6.932079 5.567081 6.182117 3.874524 2.146941 3.403010 1.083735 2.154240 9.250172 9.584170 9.739237 5.728836 4.541356 6.297680 6.129358 5.059866 5.674222 7.586911 5.238804 4.956847 2.464721 4.298929 0.000000 8.797319 5.413037 6.016631 9.416163 6.070381 7.890335 9.125225 8.169091 7.214693 9.273819 8.286201 7.178462 10.614021 7.702687 6.293641 5.355870 7.367743 6.224924 3.876034 6.715320 5.431424 5.728252 3.392857 3.396427 2.153466 2.152299 1.084182 10.610890 11.259666 11.152067 8.005019 6.710974 8.463666 7.238300 6.560828 6.352728 7.179848 4.897342 4.292129 4.285812 2.482636 2.479926 0.000000 C20H16Cl2N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.1315999999997 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0.2393990 0.1469239 0.1114632 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 706 RedAO= T EigKep= 1.14D-06 NBF= 706 NBsUse= 702 1.00D-06 EigRej= 9.67D-07 NBFU= 702 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 728 728 728 728 728 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2027.72807382957 -2027.72807382973 -0.000000000154 -2027.72807383 2 2.020964767926e+03 -1.045508808081e+04 3.562272802357e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414489326 LenY= 1413951304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1513.400S 2024-09-13T10:10:50.000 -101.56487 -101.56347 -19.17690 -19.13431 -19.12406 -14.40625 -14.34321 -10.28784 -10.28417 -10.28330 -10.25724 -10.25306 -10.24426 -10.22065 -10.20831 -10.20766 -10.20214 -10.19902 -10.19544 -10.19524 -10.18945 -10.18721 -10.18713 -10.18693 -10.18226 -10.18174 -10.16641 -9.47969 -9.47831 -7.24426 -7.24282 -7.23457 -7.23410 -7.23318 -7.23278 -1.10917 -1.06637 -1.05617 -1.05278 -0.91871 -0.88355 -0.87221 -0.86730 -0.84124 -0.81660 -0.78185 -0.77060 -0.76016 -0.75596 -0.74787 -0.74156 -0.70232 -0.64944 -0.64458 -0.63528 -0.61685 -0.61490 -0.58874 -0.57677 -0.56850 -0.55080 -0.52700 -0.51435 -0.50807 -0.50332 -0.49442 -0.48637 -0.48101 -0.47985 -0.46811 -0.46338 -0.45053 -0.44809 -0.44784 -0.44165 -0.43132 -0.43006 -0.42396 -0.42134 -0.40805 -0.40630 -0.40493 -0.40148 -0.39742 -0.38789 -0.38105 -0.37833 -0.37676 -0.37020 -0.36528 -0.35259 -0.34207 -0.33137 -0.32804 -0.32492 -0.30409 -0.28253 -0.27947 -0.27117 -0.26985 -0.26764 -0.26404 -0.26195 -0.25846 -0.07843 -0.06847 -0.03741 -0.03177 -0.02131 -0.01065 -0.00404 0.00081 0.00945 0.01219 0.01656 0.01851 0.02305 0.03033 0.03651 0.03676 0.04070 0.04270 0.04864 0.05024 0.05358 0.05874 0.06260 0.06652 0.06800 0.07043 0.07290 0.07505 0.07903 0.08326 0.08500 0.08817 0.09083 0.09394 0.09658 0.10048 0.10220 0.10698 0.11024 0.11229 0.11637 0.11867 0.12378 0.12556 0.12960 0.13099 0.13475 0.13664 0.13754 0.13966 0.14173 0.14355 0.14904 0.15242 0.15770 0.15929 0.16304 0.16593 0.16862 0.17002 0.17365 0.17711 0.17843 0.17943 0.18362 0.18522 0.18767 0.19070 0.19418 0.19568 0.19867 0.20012 0.20226 0.20478 0.20558 0.21205 0.21358 0.21516 0.21794 0.21868 0.22130 0.22657 0.22750 0.22834 0.23064 0.23398 0.23753 0.23877 0.24106 0.24366 0.24695 0.24882 0.24914 0.25218 0.25439 0.25839 0.26053 0.26076 0.26387 0.26590 0.26869 0.27180 0.27474 0.27607 0.27876 0.28023 0.28197 0.28412 0.28659 0.28865 0.29189 0.29626 0.29656 0.29935 0.30205 0.30429 0.30865 0.31313 0.31629 0.31848 0.32242 0.32429 0.32508 0.33090 0.33518 0.33708 0.34202 0.34239 0.34513 0.34891 0.35350 0.35707 0.35980 0.36389 0.36814 0.37536 0.37921 0.38162 0.38804 0.39479 0.39961 0.40129 0.40638 0.41267 0.41662 0.42768 0.43662 0.43707 0.44312 0.44899 0.45412 0.46157 0.47554 0.47758 0.47986 0.49273 0.49827 0.50034 0.50615 0.51026 0.51893 0.52173 0.52478 0.52904 0.53058 0.53539 0.54615 0.55095 0.55211 0.55858 0.55944 0.57050 0.57182 0.57772 0.58808 0.59030 0.59253 0.60036 0.60446 0.60680 0.61240 0.61488 0.62795 0.63129 0.64014 0.64281 0.64833 0.64997 0.65557 0.65927 0.66359 0.66549 0.66843 0.67086 0.67742 0.68295 0.68748 0.68896 0.69238 0.69284 0.69775 0.70412 0.70837 0.71150 0.72079 0.72157 0.72252 0.73239 0.73557 0.74379 0.74808 0.75410 0.75812 0.75938 0.76092 0.76813 0.78148 0.78374 0.79083 0.79762 0.80313 0.80526 0.81071 0.81445 0.82348 0.83371 0.83930 0.84311 0.84635 0.84729 0.85701 0.86522 0.86708 0.87179 0.87925 0.88094 0.88711 0.89204 0.89683 0.90398 0.90686 0.90826 0.91366 0.91742 0.92267 0.92849 0.93842 0.94032 0.94459 0.95333 0.95519 0.95951 0.96970 0.97609 0.97854 0.98646 0.98983 0.99743 1.00390 1.01235 1.01950 1.02715 1.03383 1.03597 1.04724 1.05378 1.06302 1.07398 1.07854 1.08596 1.09303 1.10322 1.10442 1.11084 1.12179 1.12621 1.13074 1.15138 1.15537 1.16272 1.17353 1.18535 1.20048 1.20314 1.20763 1.22952 1.23252 1.23698 1.24176 1.25703 1.26496 1.26924 1.27681 1.28023 1.28367 1.30340 1.30638 1.31573 1.32312 1.33587 1.33909 1.34446 1.35507 1.37084 1.37401 1.39349 1.40747 1.42193 1.43243 1.46019 1.46249 1.46631 1.47565 1.48028 1.49206 1.50100 1.51572 1.51739 1.52473 1.52969 1.53769 1.54028 1.55036 1.55828 1.56532 1.56938 1.57479 1.57887 1.58132 1.58577 1.59626 1.60078 1.60938 1.61853 1.62713 1.63843 1.64203 1.64984 1.65372 1.65661 1.66228 1.67632 1.68028 1.69592 1.70094 1.70642 1.71547 1.71756 1.72585 1.73437 1.74602 1.75575 1.76013 1.77213 1.77355 1.78812 1.79290 1.80264 1.80720 1.81297 1.82685 1.83379 1.84992 1.85677 1.87564 1.88091 1.89585 1.91276 1.91708 1.92099 1.92669 1.93213 1.94396 1.94793 1.95342 1.95664 1.96047 1.96819 1.97454 1.98423 1.98674 2.00136 2.00221 2.01251 2.01479 2.02674 2.03223 2.04286 2.04715 2.05251 2.06464 2.06934 2.07614 2.09428 2.09972 2.10145 2.12301 2.13922 2.14294 2.15703 2.16519 2.19139 2.19920 2.20395 2.22582 2.23337 2.25409 2.26383 2.28188 2.29354 2.32558 2.32768 2.33564 2.34993 2.35299 2.37287 2.37807 2.39611 2.40994 2.43252 2.44371 2.44587 2.45442 2.46082 2.47440 2.47883 2.48338 2.49769 2.50870 2.52613 2.53635 2.54180 2.55584 2.56567 2.57028 2.57486 2.59459 2.59975 2.60724 2.62440 2.63142 2.64108 2.65801 2.66069 2.66916 2.67666 2.67970 2.69395 2.70138 2.71660 2.72317 2.73180 2.74357 2.75813 2.76727 2.77248 2.77825 2.78591 2.78652 2.79575 2.80611 2.81280 2.81930 2.83577 2.84681 2.84954 2.85234 2.86111 2.86881 2.87913 2.88161 2.89184 2.90100 2.90327 2.91529 2.92697 2.93166 2.93947 2.94630 2.95055 2.96598 2.97404 2.99645 2.99922 3.00201 3.01799 3.04025 3.04951 3.05998 3.07363 3.10804 3.11238 3.12676 3.13671 3.15885 3.16925 3.17423 3.19980 3.20613 3.23767 3.26081 3.26724 3.29096 3.32702 3.33727 3.34436 3.36301 3.37134 3.38427 3.40173 3.41020 3.42381 3.47157 3.49202 3.51693 3.54178 3.54559 3.55197 3.59044 3.61948 3.62702 3.65230 3.73349 3.75850 3.77178 3.79719 3.80788 3.82270 3.82825 3.84353 3.86620 3.87855 3.90371 3.93500 3.99772 3.99930 4.02469 4.03326 4.05231 4.07922 4.14456 4.14691 4.16462 4.19649 4.21550 4.25365 4.32508 4.37572 4.46370 4.62209 4.82777 4.84185 4.99379 5.11883 5.12493 5.22776 5.25636 5.26363 5.40940 5.45970 5.74185 5.75659 5.85917 9.81768 9.83456 23.55428 23.65255 23.74125 23.83787 23.87061 23.90014 23.91815 23.93017 23.95604 23.96544 23.97133 23.97827 23.99037 24.04591 24.05924 24.06848 24.07663 24.09989 24.15623 24.18794 25.99995 26.04868 26.17319 26.29045 26.76271 26.86648 35.53193 35.57983 49.99178 50.00631 50.01258 215.81817 215.83711 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.055849 -0.025164 0.034598 -0.378228 -0.307504 0.182289 -0.272776 0.875832 0.086892 -0.429754 -0.584994 0.983706 -0.659438 -0.284477 -0.528230 0.308321 0.033203 -0.891873 0.756385 -0.652106 -0.989022 1.120661 -0.083116 -0.550073 -0.484714 -0.203789 -0.211271 0.182150 0.171408 0.185324 0.198469 0.201235 0.208078 0.244650 0.262928 0.187975 0.198910 0.190541 0.166393 0.186251 0.172651 0.169381 0.172449 -0.00000 -2.6544 10.2444 -2.4339 10.8590 -179.2269 -164.7413 -173.6962 8.6509 13.1362 -0.8806 -6.6721 7.8135 -1.1414 8.6509 13.1362 -0.8806 -101.8381 134.7651 -33.6309 -25.8493 29.4990 -12.2565 23.8959 12.5325 15.7220 30.2179 -7737.1595 -4079.4021 -1510.2142 -184.9249 119.2811 221.2008 -98.9758 92.4770 -3.3028 -2075.4289 -1537.4771 -928.0112 -89.1459 97.2007 5.1820 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON05 ALCAMI 2024-09-13T00:00:00.000 0 Wavefunction pyrazoxyfen CONF238 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2027.7280738 RMSD=4.281e-10 Dipole=-3.5801226,0.9505211,2.1286918 Quadrupole=4.9582702,-5.7680736,0.8098034,9.0452566,-1.9015884,7.2130429 PG=C01 [X(C20H16Cl2N2O3)] 0 2.1081060326 -0.6230598307 -2.5508938276 0 2.2196265707 3.7957179567 0.563264949 0 -1.4490199062 -0.8146984704 0.2426333391 0 2.4130851642 -2.8509413414 -0.1574609576 0 -1.0886365436 1.5493504651 -2.3072786763 0 -2.0706156851 -3.0493418982 0.5905512284 0 -1.5155679435 -4.2990991176 0.6976312875 0 0.1066137697 -2.7626002462 0.3012499355 0 -1.1380432762 -2.114970345 0.3590063957 0 -0.2120591681 -4.1402511259 0.5177088055 0 1.4027005688 -2.1756011815 0.0631705135 0 1.5338044136 -0.6748898241 0.1357276962 0 0.7203659037 -5.3002581271 0.5754499284 0 -3.509511672 -2.863970216 0.7013551988 0 -1.7369545602 -0.3692075574 -1.1095978685 0 -1.519372566 1.1292833873 -1.2392152779 0 1.9126602448 0.1042225891 -0.9579596512 0 1.3330111878 -0.0350061713 1.3630389356 0 -1.8532017198 2.0366593688 -0.1180083184 0 2.1098177058 1.4771255662 -0.8472964886 0 1.540124217 1.3309544975 1.5105684284 0 1.9342790255 2.0670185749 0.3984637825 0 -1.2303133249 3.2925003923 -0.0685964632 0 -2.7857017226 1.6853642771 0.8701391726 0 -1.5206018573 4.1776754992 0.9615545488 0 -3.0905493674 2.5845195351 1.8876860939 0 -2.453162134 3.8252577136 1.9400155366 0 1.511493298 -5.1236543855 1.3085967318 0 0.1776675223 -6.2070111003 0.8473339331 0 1.20637177 -5.4539296791 -0.3915556652 0 -3.8604282596 -3.3216171625 1.6260176206 0 -3.720907151 -1.7966987664 0.7191493309 0 -4.0097945306 -3.324895014 -0.151265783 0 -1.0749589348 -0.8710119654 -1.8155306913 0 -2.7783272329 -0.6057666303 -1.3550945371 0 1.0143972121 -0.6222063846 2.2161829477 0 2.3885107556 2.0659479765 -1.710099548 0 1.3905859036 1.8118958774 2.4679074587 0 -0.5070235408 3.5546247843 -0.8299551076 0 -3.2828381867 0.7246749817 0.8386560969 0 -1.0197277058 5.1374649612 1.0065697079 0 -3.8209750071 2.316269866 2.6420090007 0 -2.6825160492 4.5171388216 2.7426032674 Gaussian 16 13-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C20H16Cl2N2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.1315999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1081,-.6231,-2.5509;2.2196,3.7957,.5633;-1.449,-.8147,.2426;2.4131,-2.8509,-.1575;-1.0886,1.5494,-2.3073;-2.0706,-3.0493,.5906;-1.5156,-4.2991,.6976;.1066,-2.7626,.3013;-1.138,-2.115,.359;-.2121,-4.1403,.5177;1.4027,-2.1756,.0632;1.5338,-.6749,.1357;.7204,-5.3003,.5755;-3.5095,-2.864,.7014;-1.737,-.3692,-1.1096;-1.5194,1.1293,-1.2392;1.9127,.1042,-.958;1.333,-.035,1.363;-1.8532,2.0367,-.118;2.1098,1.4771,-.8473;1.5401,1.331,1.5106;1.9343,2.067,.3985;-1.2303,3.2925,-.0686;-2.7857,1.6854,.8701;-1.5206,4.1777,.9616;-3.0905,2.5845,1.8877;-2.4532,3.8253,1.94;1.5115,-5.1237,1.3086;.1777,-6.207,.8473;1.2064,-5.4539,-.3916;-3.8604,-3.3216,1.626;-3.7209,-1.7967,.7191;-4.0098,-3.3249,-.1513;-1.075,-.871,-1.8155;-2.7783,-.6058,-1.3551;1.0144,-.6222,2.2162;2.3885,2.0659,-1.7101;1.3906,1.8119,2.4679;-.507,3.5546,-.83;-3.2828,.7247,.8387;-1.0197,5.1375,1.0066;-3.821,2.3163,2.642;-2.6825,4.5171,2.7426; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrazoxyfen CONF238 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 733 A 706 A 706 1134 733 104 104 2844.1690608078 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0584761536 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.407034 0.000000 4.526993 5.900653 0.000000 3.284051 6.688419 4.384315 0.000000 3.872709 4.922478 3.495805 6.020493 0.000000 5.763440 8.078476 2.345434 4.549995 5.523556 0.000000 6.098950 8.916041 3.514612 4.273483 6.589091 1.371655 0.000000 4.088805 6.895289 2.493542 2.353302 5.179379 2.215004 2.269233 0.000000 4.607689 6.800875 1.341997 3.663182 4.531971 1.340282 2.242233 1.404255 0.000000 5.212497 8.300288 3.558797 3.001592 6.412527 2.156298 1.325421 1.430500 2.232576 0.000000 3.121108 6.047654 3.164897 1.235168 5.069621 3.620149 3.664434 1.442599 2.558627 2.583390 0.000000 2.747807 4.543069 2.988012 2.365226 4.218142 4.340130 4.769623 2.534325 3.043428 3.899061 1.508174 0.000000 5.794483 9.218715 4.993721 3.066204 7.648513 3.585586 2.452886 2.625183 3.694129 1.489418 3.239057 4.716892 0.000000 6.867054 8.785985 2.942034 5.984554 5.864291 1.455013 2.456709 3.639605 2.510392 3.540595 5.001096 5.526938 4.882951 0.000000 4.114154 5.983277 1.452549 4.928326 2.352790 3.191388 4.331182 3.334301 2.358640 4.381119 3.807345 3.513138 5.761343 3.556030 0.000000 4.236721 4.933449 2.445381 5.698825 1.225867 4.594869 5.763569 4.490392 3.636606 5.706474 4.599672 3.803603 7.046165 4.865444 1.519743 0.000000 1.761981 4.004434 3.686019 3.102292 3.594000 5.311247 5.820908 3.614704 3.995749 4.970673 2.549581 1.395242 5.742937 6.400269 3.683316 3.592868 0.000000 4.033045 4.012502 3.098859 3.377569 4.673949 4.611684 5.171040 3.173518 3.382372 4.467086 2.505327 1.398593 5.358965 5.647202 3.956048 4.032789 2.396333 0.000000 5.355838 4.488469 2.902355 6.487789 2.369585 5.139721 6.396960 5.200918 4.239696 6.422749 5.326994 4.346112 7.806055 5.237451 2.604795 1.480499 4.315269 4.078879 0.000000 2.704261 2.716176 4.371010 4.393177 3.516657 6.327111 6.992496 4.827759 4.990683 6.229709 3.830323 2.435015 7.063123 7.267757 4.274974 3.666826 1.391395 2.788468 4.068226 0.000000 4.542714 2.726567 3.891846 4.586135 4.640478 5.750728 6.457215 4.502732 4.513654 5.830095 3.796021 2.431797 6.746809 6.614457 4.527148 4.118556 2.781598 1.389428 3.829483 2.430112 0.000000 3.995679 1.759825 4.446941 4.972387 4.089871 6.500248 7.246958 5.164787 5.189388 6.568956 4.288918 2.783428 7.468713 7.351275 4.656974 3.935613 2.385984 2.389652 3.822653 1.389499 1.390656 0.000000 5.713008 3.543242 4.124776 7.143117 2.840835 6.431139 7.635500 6.211957 5.425136 7.525051 6.070441 4.839657 8.834899 6.609819 3.840374 2.476573 4.564468 4.437625 1.402700 3.880520 3.743895 3.425580 0.000000 6.401691 5.440687 2.903583 6.975773 3.604790 4.796557 6.120196 5.336058 4.173557 6.378529 5.753344 4.976775 7.821654 4.609646 3.039818 2.522339 5.283612 4.490704 1.403353 5.192211 4.387314 4.758819 2.425561 0.000000 6.967917 3.780719 5.044380 8.131884 4.216629 7.257406 8.480884 7.158999 6.332994 8.431915 7.051022 5.792994 9.746909 7.321765 5.001063 3.759798 5.662583 5.104016 2.420750 4.872870 4.215837 4.087560 1.388889 2.796507 0.000000 7.550866 5.605271 4.117706 8.001053 4.762033 5.870538 7.161076 6.428866 5.313600 7.442116 6.795359 5.922648 8.855211 5.591865 4.420456 3.789963 6.267510 5.167694 2.419502 5.979153 4.812149 5.266355 2.790834 1.391695 2.420868 0.000000 7.794932 4.871475 5.041686 8.523579 5.008113 7.016232 8.272108 7.255197 6.286131 8.396120 7.375672 6.277156 9.757477 6.884470 5.235135 4.271738 6.426879 5.437798 2.791863 5.839830 4.727823 4.971662 2.411164 2.415442 1.396873 1.395862 0.000000 5.958772 8.978428 5.335543 2.850863 8.022732 4.201174 3.196290 2.926262 4.119945 2.136169 3.202177 4.600829 1.092966 5.539441 6.245386 7.401130 5.712172 5.092068 8.039059 6.969660 6.457832 7.260363 8.958003 8.063552 9.789217 8.996115 9.808171 0.000000 6.815795 10.212976 5.664699 4.155708 8.468545 3.884790 2.555305 3.488155 4.326009 2.128858 4.285777 5.740197 1.091166 4.979209 6.447892 7.813760 6.789768 6.300350 8.544847 8.102526 7.688764 8.470344 9.646868 8.430401 10.523254 9.436874 10.428885 1.779190 0.000000 5.367790 9.353841 5.382914 2.878629 7.614656 4.181534 3.151019 2.988763 4.148286 2.136460 3.315533 4.819176 1.093122 5.490164 5.918881 7.175437 5.631404 5.697313 8.095971 7.004530 7.054369 7.597279 9.085250 8.276354 10.101243 9.395485 10.243619 1.758607 1.777698 0.000000 7.768668 9.420879 3.743432 6.539060 6.846895 2.085606 2.704763 4.219589 3.236154 3.899886 5.608598 6.190628 5.099254 1.089763 4.550764 5.787972 7.193182 6.151649 5.981782 8.049165 7.129216 8.007679 7.316814 5.176510 7.883888 5.961848 7.290872 5.675001 5.023750 5.855751 0.000000 6.785868 8.160231 2.520489 6.285359 5.223424 2.075841 3.335565 3.969575 2.627201 4.224314 5.179308 5.404704 5.658665 1.088151 3.052559 4.152507 6.177643 5.390756 4.345548 6.867971 6.171467 6.856550 5.720450 3.608624 6.371283 4.577980 5.891017 6.228491 5.887798 6.235951 1.779678 0.000000 7.105409 9.487854 3.607466 6.440346 6.077814 2.094430 2.809069 4.179206 3.157729 3.941462 5.537324 6.151129 5.177315 1.090732 3.849713 5.217810 6.890941 6.454615 5.779123 7.809834 7.432377 8.044063 7.177902 5.257791 7.982670 6.318506 7.610601 5.987600 5.180602 5.639053 1.783552 1.782263 0.000000 3.276300 6.187999 2.092638 4.340019 2.469850 3.394950 4.273395 3.074895 2.505998 4.108105 3.371983 3.263667 5.343987 4.029100 1.090132 2.128573 3.257665 4.074375 3.455690 4.073577 4.769722 4.752821 4.517826 4.083445 5.779277 5.451341 6.169159 5.876638 6.093669 5.313691 5.060490 3.779225 4.171880 0.000000 5.030653 6.930564 2.088886 5.781514 2.899351 3.202726 4.410096 3.964630 2.811827 4.752442 4.685814 4.563092 6.164909 3.140557 1.095758 2.146810 4.761005 4.961564 3.060826 5.337627 5.532805 5.694507 4.387244 3.193900 5.461690 4.559719 5.531497 6.775627 6.705411 6.349088 4.175382 2.570849 3.218598 1.784326 0.000000 4.890932 4.868549 3.162337 3.543695 5.440599 4.248643 4.714474 3.012030 3.210989 4.094588 2.683147 2.144960 4.966148 5.271239 4.323744 4.628983 3.377833 1.083593 4.554244 3.871956 2.142223 3.373754 5.058050 4.645155 5.571282 5.219347 5.646253 4.618858 5.810672 5.493879 5.603484 5.103298 6.176718 4.547750 5.209516 0.000000 2.831312 2.861610 5.180534 5.156267 3.565677 7.165403 7.845561 5.706791 5.847894 7.088230 4.701813 3.413179 7.890972 8.056418 4.828048 4.046063 2.154185 3.869401 4.530755 1.081116 3.410671 2.156935 4.158708 5.794390 5.184428 6.575187 6.313502 7.846787 8.937010 7.725579 8.899706 7.625371 8.510550 4.542298 5.827547 4.952783 0.000000 5.624252 2.872372 4.462533 5.447946 5.386824 6.255878 6.994560 5.221973 5.124618 6.465276 4.656505 3.412283 7.390083 6.999670 5.228505 4.761993 3.863324 2.152927 4.154472 3.408804 1.081741 2.154829 3.936389 4.473282 4.042404 4.584122 4.371121 7.032814 8.270447 7.810422 7.391541 6.496728 7.900051 5.623589 6.151445 2.475831 4.303038 0.000000 5.220496 3.071451 4.596606 7.071815 2.557711 6.933616 8.064221 6.446977 5.827188 7.817565 6.105752 4.794405 9.049342 7.249704 4.121576 2.659817 4.216222 4.591340 2.150182 3.341281 3.822770 3.111582 1.082370 3.402474 2.150591 3.873149 3.396091 9.162988 9.928325 9.180521 8.034913 6.431597 7.749698 4.569483 4.769009 5.388840 3.372674 4.184964 0.000000 6.509049 6.307477 2.467347 6.798590 3.923202 3.971680 5.327423 4.892676 3.590793 5.761961 5.564823 5.064873 7.238421 3.598417 2.716989 2.755189 5.532268 4.707245 2.163416 5.699943 4.907138 5.404995 3.410234 1.082155 3.878633 2.143936 3.393371 7.576900 7.747480 7.735734 4.162455 2.561935 4.231717 3.803374 2.614794 4.709342 6.360768 5.067287 4.300933 0.000000 7.458052 3.534151 6.016323 8.772332 4.884763 8.264457 9.454631 8.011064 7.282249 9.325628 7.761385 6.407992 10.590555 8.385413 5.942728 4.621549 6.147504 5.693585 3.402110 5.160325 4.614800 4.303904 2.145745 3.879984 1.083558 3.403263 2.155909 10.573026 11.408604 10.912741 8.944795 7.447255 9.049454 6.638456 6.454056 6.226929 5.332035 4.359418 2.478119 4.962114 0.000000 8.411890 6.557348 4.602840 8.567416 5.705198 6.005167 7.270393 6.833742 5.660929 7.695686 7.356229 6.625869 9.105270 5.540581 5.062557 4.665856 7.122324 5.807567 3.401178 6.932079 5.567081 6.182117 3.874524 2.146941 3.403010 1.083735 2.154240 9.250172 9.584170 9.739237 5.728836 4.541356 6.297680 6.129358 5.059866 5.674222 7.586911 5.238804 4.956847 2.464721 4.298929 0.000000 8.797319 5.413037 6.016631 9.416163 6.070381 7.890335 9.125225 8.169091 7.214693 9.273819 8.286201 7.178462 10.614021 7.702687 6.293641 5.355870 7.367743 6.224924 3.876034 6.715320 5.431424 5.728252 3.392857 3.396427 2.153466 2.152299 1.084182 10.610890 11.259666 11.152067 8.005019 6.710974 8.463666 7.238300 6.560828 6.352728 7.179848 4.897342 4.292129 4.285812 2.482636 2.479926 0.000000 C20H16Cl2N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.1315999999997 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0.2393990 0.1469239 0.1114632 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 706 RedAO= T EigKep= 1.14D-06 NBF= 706 NBsUse= 702 1.00D-06 EigRej= 9.67D-07 NBFU= 702 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 728 728 728 728 728 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2027.72807382958 -2027.72807382965 -0.000000000067 -2027.72807383 2 2.020964767926e+03 -1.045508808081e+04 3.562272802357e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414489326 LenY= 1413951304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.9506 313.84 0.0029 0.000 96 105 -0.12477 97 105 0.48797 98 105 0.13165 99 105 -0.28475 100 105 0.11858 101 105 0.16803 103 105 0.28294 -2027.58289176 2 Singlet-A 4.1122 301.50 0.0114 0.000 98 106 0.51547 100 106 -0.11824 104 105 0.16982 104 106 -0.36432 3 Singlet-A 4.2617 290.93 0.0042 0.000 98 106 -0.13654 99 105 0.10142 104 105 0.67369 4 Singlet-A 4.4038 281.54 0.0109 0.000 97 105 -0.19420 99 105 0.25713 99 109 0.10188 101 105 0.39198 102 105 -0.10083 103 105 0.42238 5 Singlet-A 4.4773 276.92 0.0881 0.000 98 106 0.27822 100 106 -0.10977 101 105 -0.21492 102 105 -0.16111 102 106 0.17557 104 106 0.51611 6 Singlet-A 4.4946 275.85 0.0145 0.000 100 105 -0.31894 101 105 -0.36642 102 105 0.17861 103 105 0.41563 103 106 -0.16707 104 106 -0.10136 7 Singlet-A 4.5230 274.12 0.0037 0.000 98 106 0.11194 101 105 0.18606 102 105 0.60374 103 106 -0.16083 104 106 0.16635 8 Singlet-A 4.5574 272.05 0.0154 0.000 97 105 -0.18779 100 105 0.57377 101 105 -0.12410 103 105 0.14760 103 106 -0.26181 9 Singlet-A 4.5859 270.36 0.0448 0.000 100 105 0.16391 101 105 -0.13944 102 105 0.22753 102 106 0.14903 103 105 0.16979 103 106 0.56960 10 Singlet-A 4.6950 264.07 0.0655 0.000 98 106 0.13931 99 106 -0.20452 100 106 0.59047 102 106 0.11703 104 107 -0.21002 PT44217.700S 2024-09-13T11:43:23.000 -101.56487 -101.56347 -19.17690 -19.13431 -19.12406 -14.40625 -14.34321 -10.28784 -10.28417 -10.28330 -10.25724 -10.25306 -10.24426 -10.22065 -10.20831 -10.20766 -10.20214 -10.19902 -10.19544 -10.19524 -10.18945 -10.18721 -10.18713 -10.18693 -10.18226 -10.18174 -10.16641 -9.47969 -9.47831 -7.24426 -7.24282 -7.23457 -7.23410 -7.23318 -7.23278 -1.10917 -1.06637 -1.05617 -1.05278 -0.91871 -0.88355 -0.87221 -0.86730 -0.84124 -0.81660 -0.78185 -0.77060 -0.76016 -0.75596 -0.74787 -0.74156 -0.70232 -0.64944 -0.64458 -0.63528 -0.61685 -0.61490 -0.58874 -0.57677 -0.56850 -0.55080 -0.52700 -0.51435 -0.50807 -0.50332 -0.49442 -0.48637 -0.48101 -0.47985 -0.46811 -0.46338 -0.45053 -0.44809 -0.44784 -0.44165 -0.43132 -0.43006 -0.42396 -0.42134 -0.40805 -0.40630 -0.40493 -0.40148 -0.39742 -0.38789 -0.38105 -0.37833 -0.37676 -0.37020 -0.36528 -0.35259 -0.34207 -0.33137 -0.32804 -0.32492 -0.30409 -0.28253 -0.27947 -0.27117 -0.26985 -0.26764 -0.26404 -0.26195 -0.25846 -0.07843 -0.06847 -0.03741 -0.03177 -0.02131 -0.01065 -0.00404 0.00081 0.00945 0.01219 0.01656 0.01851 0.02305 0.03033 0.03651 0.03676 0.04070 0.04270 0.04864 0.05024 0.05358 0.05874 0.06260 0.06652 0.06800 0.07043 0.07290 0.07505 0.07903 0.08326 0.08500 0.08817 0.09083 0.09394 0.09658 0.10048 0.10220 0.10698 0.11024 0.11229 0.11637 0.11867 0.12378 0.12556 0.12960 0.13099 0.13475 0.13664 0.13754 0.13966 0.14173 0.14355 0.14904 0.15242 0.15770 0.15929 0.16304 0.16593 0.16862 0.17002 0.17365 0.17711 0.17843 0.17943 0.18362 0.18522 0.18767 0.19070 0.19418 0.19568 0.19867 0.20012 0.20226 0.20478 0.20558 0.21205 0.21358 0.21516 0.21794 0.21868 0.22130 0.22657 0.22750 0.22834 0.23064 0.23398 0.23753 0.23877 0.24106 0.24366 0.24695 0.24882 0.24914 0.25218 0.25439 0.25839 0.26053 0.26076 0.26387 0.26590 0.26869 0.27180 0.27474 0.27607 0.27876 0.28023 0.28197 0.28412 0.28659 0.28865 0.29189 0.29626 0.29656 0.29935 0.30205 0.30429 0.30865 0.31313 0.31629 0.31848 0.32242 0.32429 0.32508 0.33090 0.33518 0.33708 0.34202 0.34239 0.34513 0.34891 0.35350 0.35707 0.35980 0.36389 0.36814 0.37536 0.37921 0.38162 0.38804 0.39479 0.39961 0.40129 0.40638 0.41267 0.41662 0.42768 0.43662 0.43707 0.44312 0.44899 0.45412 0.46157 0.47554 0.47758 0.47986 0.49273 0.49827 0.50034 0.50615 0.51026 0.51893 0.52173 0.52478 0.52904 0.53058 0.53539 0.54615 0.55095 0.55211 0.55858 0.55944 0.57050 0.57182 0.57772 0.58808 0.59030 0.59253 0.60036 0.60446 0.60680 0.61240 0.61488 0.62795 0.63129 0.64014 0.64281 0.64833 0.64997 0.65557 0.65927 0.66359 0.66549 0.66843 0.67086 0.67742 0.68295 0.68748 0.68896 0.69238 0.69284 0.69775 0.70412 0.70837 0.71150 0.72079 0.72157 0.72252 0.73239 0.73557 0.74379 0.74808 0.75410 0.75812 0.75938 0.76092 0.76813 0.78148 0.78374 0.79083 0.79762 0.80313 0.80526 0.81071 0.81445 0.82348 0.83371 0.83930 0.84311 0.84635 0.84729 0.85701 0.86522 0.86708 0.87179 0.87925 0.88094 0.88711 0.89204 0.89683 0.90398 0.90686 0.90826 0.91366 0.91742 0.92267 0.92849 0.93842 0.94032 0.94459 0.95333 0.95519 0.95951 0.96970 0.97609 0.97854 0.98646 0.98983 0.99743 1.00390 1.01235 1.01950 1.02715 1.03383 1.03597 1.04724 1.05378 1.06302 1.07398 1.07854 1.08596 1.09303 1.10322 1.10442 1.11084 1.12179 1.12621 1.13074 1.15138 1.15537 1.16272 1.17353 1.18535 1.20048 1.20314 1.20763 1.22952 1.23252 1.23698 1.24176 1.25703 1.26496 1.26924 1.27681 1.28023 1.28367 1.30340 1.30638 1.31573 1.32312 1.33587 1.33909 1.34446 1.35507 1.37084 1.37401 1.39349 1.40747 1.42193 1.43243 1.46019 1.46249 1.46631 1.47565 1.48028 1.49206 1.50100 1.51572 1.51739 1.52473 1.52969 1.53769 1.54028 1.55036 1.55828 1.56532 1.56938 1.57479 1.57887 1.58132 1.58577 1.59626 1.60078 1.60938 1.61853 1.62713 1.63843 1.64203 1.64984 1.65372 1.65661 1.66228 1.67632 1.68028 1.69592 1.70094 1.70642 1.71547 1.71756 1.72585 1.73437 1.74602 1.75575 1.76013 1.77213 1.77355 1.78812 1.79290 1.80264 1.80720 1.81297 1.82685 1.83379 1.84992 1.85677 1.87564 1.88091 1.89585 1.91276 1.91708 1.92099 1.92669 1.93213 1.94396 1.94793 1.95342 1.95664 1.96047 1.96819 1.97454 1.98423 1.98674 2.00136 2.00221 2.01251 2.01479 2.02674 2.03223 2.04286 2.04715 2.05251 2.06464 2.06934 2.07614 2.09428 2.09972 2.10145 2.12301 2.13922 2.14294 2.15703 2.16519 2.19139 2.19920 2.20395 2.22582 2.23337 2.25409 2.26383 2.28188 2.29354 2.32558 2.32768 2.33564 2.34993 2.35299 2.37287 2.37807 2.39611 2.40994 2.43252 2.44371 2.44587 2.45442 2.46082 2.47440 2.47883 2.48338 2.49769 2.50870 2.52613 2.53635 2.54180 2.55584 2.56567 2.57028 2.57486 2.59459 2.59975 2.60724 2.62440 2.63142 2.64108 2.65801 2.66069 2.66916 2.67666 2.67970 2.69395 2.70138 2.71660 2.72317 2.73180 2.74357 2.75813 2.76727 2.77248 2.77825 2.78591 2.78652 2.79575 2.80611 2.81280 2.81930 2.83577 2.84681 2.84954 2.85234 2.86111 2.86881 2.87913 2.88161 2.89184 2.90100 2.90327 2.91529 2.92697 2.93166 2.93947 2.94630 2.95055 2.96598 2.97404 2.99645 2.99922 3.00201 3.01799 3.04025 3.04951 3.05998 3.07363 3.10804 3.11238 3.12676 3.13671 3.15885 3.16925 3.17423 3.19980 3.20613 3.23767 3.26081 3.26724 3.29096 3.32702 3.33727 3.34436 3.36301 3.37134 3.38427 3.40173 3.41020 3.42381 3.47157 3.49202 3.51693 3.54178 3.54559 3.55197 3.59044 3.61948 3.62702 3.65230 3.73349 3.75850 3.77178 3.79719 3.80788 3.82270 3.82825 3.84353 3.86620 3.87855 3.90371 3.93500 3.99772 3.99930 4.02469 4.03326 4.05231 4.07922 4.14456 4.14691 4.16462 4.19649 4.21550 4.25365 4.32508 4.37572 4.46370 4.62209 4.82777 4.84185 4.99379 5.11883 5.12493 5.22776 5.25636 5.26363 5.40940 5.45970 5.74185 5.75659 5.85917 9.81768 9.83456 23.55428 23.65255 23.74125 23.83787 23.87061 23.90014 23.91815 23.93017 23.95604 23.96544 23.97133 23.97827 23.99037 24.04591 24.05924 24.06848 24.07663 24.09989 24.15623 24.18794 25.99995 26.04868 26.17319 26.29045 26.76271 26.86648 35.53193 35.57983 49.99178 50.00631 50.01258 215.81817 215.83711 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.055849 -0.025164 0.034598 -0.378228 -0.307504 0.182289 -0.272776 0.875832 0.086892 -0.429754 -0.584994 0.983706 -0.659438 -0.284477 -0.528230 0.308321 0.033203 -0.891873 0.756386 -0.652106 -0.989022 1.120661 -0.083116 -0.550073 -0.484714 -0.203789 -0.211271 0.182150 0.171408 0.185324 0.198469 0.201235 0.208078 0.244650 0.262928 0.187975 0.198910 0.190541 0.166393 0.186251 0.172651 0.169381 0.172449 -0.00000 -2.6544 10.2444 -2.4339 10.8590 -179.2269 -164.7413 -173.6962 8.6509 13.1362 -0.8806 -6.6721 7.8135 -1.1414 8.6509 13.1362 -0.8806 -101.8381 134.7651 -33.6309 -25.8493 29.4990 -12.2565 23.8959 12.5325 15.7220 30.2179 -7737.1595 -4079.4021 -1510.2142 -184.9249 119.2811 221.2008 -98.9758 92.4770 -3.3028 -2075.4289 -1537.4771 -928.0112 -89.1459 97.2007 5.1820 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON05 ALCAMI 2024-09-13T00:00:00.000 0 Electronic spectrum pyrazoxyfen CONF238 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2027.7280738 RMSD=4.396e-10 PG=C01 [X(C20H16Cl2N2O3)] 0 2.1081060326 -0.6230598307 -2.5508938276 0 2.2196265707 3.7957179567 0.563264949 0 -1.4490199062 -0.8146984704 0.2426333391 0 2.4130851642 -2.8509413414 -0.1574609576 0 -1.0886365436 1.5493504651 -2.3072786763 0 -2.0706156851 -3.0493418982 0.5905512284 0 -1.5155679435 -4.2990991176 0.6976312875 0 0.1066137697 -2.7626002462 0.3012499355 0 -1.1380432762 -2.114970345 0.3590063957 0 -0.2120591681 -4.1402511259 0.5177088055 0 1.4027005688 -2.1756011815 0.0631705135 0 1.5338044136 -0.6748898241 0.1357276962 0 0.7203659037 -5.3002581271 0.5754499284 0 -3.509511672 -2.863970216 0.7013551988 0 -1.7369545602 -0.3692075574 -1.1095978685 0 -1.519372566 1.1292833873 -1.2392152779 0 1.9126602448 0.1042225891 -0.9579596512 0 1.3330111878 -0.0350061713 1.3630389356 0 -1.8532017198 2.0366593688 -0.1180083184 0 2.1098177058 1.4771255662 -0.8472964886 0 1.540124217 1.3309544975 1.5105684284 0 1.9342790255 2.0670185749 0.3984637825 0 -1.2303133249 3.2925003923 -0.0685964632 0 -2.7857017226 1.6853642771 0.8701391726 0 -1.5206018573 4.1776754992 0.9615545488 0 -3.0905493674 2.5845195351 1.8876860939 0 -2.453162134 3.8252577136 1.9400155366 0 1.511493298 -5.1236543855 1.3085967318 0 0.1776675223 -6.2070111003 0.8473339331 0 1.20637177 -5.4539296791 -0.3915556652 0 -3.8604282596 -3.3216171625 1.6260176206 0 -3.720907151 -1.7966987664 0.7191493309 0 -4.0097945306 -3.324895014 -0.151265783 0 -1.0749589348 -0.8710119654 -1.8155306913 0 -2.7783272329 -0.6057666303 -1.3550945371 0 1.0143972121 -0.6222063846 2.2161829477 0 2.3885107556 2.0659479765 -1.710099548 0 1.3905859036 1.8118958774 2.4679074587 0 -0.5070235408 3.5546247843 -0.8299551076 0 -3.2828381867 0.7246749817 0.8386560969 0 -1.0197277058 5.1374649612 1.0065697079 0 -3.8209750071 2.316269866 2.6420090007 0 -2.6825160492 4.5171388216 2.7426032674 Gaussian 16 13-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C20H16Cl2N2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.1315999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1081,-.6231,-2.5509;2.2196,3.7957,.5633;-1.449,-.8147,.2426;2.4131,-2.8509,-.1575;-1.0886,1.5494,-2.3073;-2.0706,-3.0493,.5906;-1.5156,-4.2991,.6976;.1066,-2.7626,.3013;-1.138,-2.115,.359;-.2121,-4.1403,.5177;1.4027,-2.1756,.0632;1.5338,-.6749,.1357;.7204,-5.3003,.5755;-3.5095,-2.864,.7014;-1.737,-.3692,-1.1096;-1.5194,1.1293,-1.2392;1.9127,.1042,-.958;1.333,-.035,1.363;-1.8532,2.0367,-.118;2.1098,1.4771,-.8473;1.5401,1.331,1.5106;1.9343,2.067,.3985;-1.2303,3.2925,-.0686;-2.7857,1.6854,.8701;-1.5206,4.1777,.9616;-3.0905,2.5845,1.8877;-2.4532,3.8253,1.94;1.5115,-5.1237,1.3086;.1777,-6.207,.8473;1.2064,-5.4539,-.3916;-3.8604,-3.3216,1.626;-3.7209,-1.7967,.7191;-4.0098,-3.3249,-.1513;-1.075,-.871,-1.8155;-2.7783,-.6058,-1.3551;1.0144,-.6222,2.2162;2.3885,2.0659,-1.7101;1.3906,1.8119,2.4679;-.507,3.5546,-.83;-3.2828,.7247,.8387;-1.0197,5.1375,1.0066;-3.821,2.3163,2.642;-2.6825,4.5171,2.7426; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrazoxyfen CONF238 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1375 A 1213 A 1213 1776 1375 104 104 2844.1690608078 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0584761536 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.407034 0.000000 4.526993 5.900653 0.000000 3.284051 6.688419 4.384315 0.000000 3.872709 4.922478 3.495805 6.020493 0.000000 5.763440 8.078476 2.345434 4.549995 5.523556 0.000000 6.098950 8.916041 3.514612 4.273483 6.589091 1.371655 0.000000 4.088805 6.895289 2.493542 2.353302 5.179379 2.215004 2.269233 0.000000 4.607689 6.800875 1.341997 3.663182 4.531971 1.340282 2.242233 1.404255 0.000000 5.212497 8.300288 3.558797 3.001592 6.412527 2.156298 1.325421 1.430500 2.232576 0.000000 3.121108 6.047654 3.164897 1.235168 5.069621 3.620149 3.664434 1.442599 2.558627 2.583390 0.000000 2.747807 4.543069 2.988012 2.365226 4.218142 4.340130 4.769623 2.534325 3.043428 3.899061 1.508174 0.000000 5.794483 9.218715 4.993721 3.066204 7.648513 3.585586 2.452886 2.625183 3.694129 1.489418 3.239057 4.716892 0.000000 6.867054 8.785985 2.942034 5.984554 5.864291 1.455013 2.456709 3.639605 2.510392 3.540595 5.001096 5.526938 4.882951 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3.401178 6.932079 5.567081 6.182117 3.874524 2.146941 3.403010 1.083735 2.154240 9.250172 9.584170 9.739237 5.728836 4.541356 6.297680 6.129358 5.059866 5.674222 7.586911 5.238804 4.956847 2.464721 4.298929 0.000000 8.797319 5.413037 6.016631 9.416163 6.070381 7.890335 9.125225 8.169091 7.214693 9.273819 8.286201 7.178462 10.614021 7.702687 6.293641 5.355870 7.367743 6.224924 3.876034 6.715320 5.431424 5.728252 3.392857 3.396427 2.153466 2.152299 1.084182 10.610890 11.259666 11.152067 8.005019 6.710974 8.463666 7.238300 6.560828 6.352728 7.179848 4.897342 4.292129 4.285812 2.482636 2.479926 0.000000 C20H16Cl2N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.1315999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7365,-2.8643,1.822;-3.8343,-2.1242,-.97;.7992,1.3483,.1656;2.8396,-2.4424,-.6648;-1.4342,.2427,2.6171;3.0156,2.0687,-.0985;4.2564,1.5821,-.4225;2.7362,-.1027,-.4348;2.0909,1.0986,-.0995;4.1023,.2802,-.6181;2.1575,-1.4189,-.5514;.6546,-1.5404,-.5845;5.2546,-.583,-.9992;2.8299,3.4765,.2192;.4236,1.2298,1.5637;-1.0671,.9673,1.699;-.0696,-2.2268,.3908;-.0458,-1.002,-1.6687;-2.0288,1.5996,.7678;-1.447,-2.3991,.296;-1.4182,-1.1732,-1.802;-2.0985,-1.879,-.8156;-3.2877,1.0033,.6031;-1.7247,2.7809,.074;-4.2228,1.5678,-.2547;-2.673,3.3557,-.7669;-3.917,2.7465,-.9393;5.0384,-1.1316,-1.9195;6.1484,.0251,-1.1476;5.4553,-1.3251,-.222;3.2415,4.0838,-.5866;1.7638,3.6721,.3158;3.3351,3.7153,1.1559;.9582,.3983,2.0234;.676,2.159,2.0868;.4986,-.4448,-2.4219;-1.9925,-2.9209,1.07;-1.9464,-.7598,-2.6507;-3.5136,.0885,1.1358;-.7619,3.2587,.1998;-5.1854,1.0904,-.3946;-2.4407,4.2753,-1.2911;-4.6478,3.1894,-1.6066; 0.2393990 0.1469239 0.1114632 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1213 RedAO= T EigKep= 1.03D-06 NBF= 1213 NBsUse= 1206 1.00D-06 EigRej= 9.96D-07 NBFU= 1206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1362 1349 1353 1356 1362 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2027.73264629310 -2027.81368157443 -0.081035281326 -2027.81364188877 0.000039685652 -2027.81411681695 -0.000474928174 -2027.81417758331 -0.000060766360 -2027.81418150021 -0.000003916898 -2027.81418228026 -0.000000780059 -2027.81418231267 -0.000000032406 -2027.81418232135 -0.000000008680 -2027.81418232119 0.000000000162 -2027.81418232139 -0.000000000199 -2027.81418232123 0.000000000163 -2027.81418232 12 2.020587069566e+03 -1.045524286178e+04 3.562719173197e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411773062 LenY= 1409881062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT47567.800S 2024-09-13T13:22:52.000 -101.56273 -101.56140 -19.17571 -19.13297 -19.12236 -14.40440 -14.34164 -10.28472 -10.28127 -10.28000 -10.25478 -10.25063 -10.24194 -10.21863 -10.20619 -10.20567 -10.19990 -10.19702 -10.19375 -10.19320 -10.18793 -10.18564 -10.18552 -10.18475 -10.18081 -10.18029 -10.16489 -9.47769 -9.47638 -7.24153 -7.24016 -7.23295 -7.23247 -7.23163 -7.23124 -1.10528 -1.06250 -1.05208 -1.04865 -0.91542 -0.88017 -0.87029 -0.86444 -0.83856 -0.81361 -0.77988 -0.76821 -0.75859 -0.75375 -0.74619 -0.73939 -0.70012 -0.64726 -0.64300 -0.63304 -0.61547 -0.61252 -0.58635 -0.57440 -0.56708 -0.54854 -0.52553 -0.51221 -0.50648 -0.50119 -0.49282 -0.48429 -0.47952 -0.47815 -0.46656 -0.46147 -0.44898 -0.44606 -0.44569 -0.44027 -0.43032 -0.42905 -0.42265 -0.42037 -0.40707 -0.40527 -0.40336 -0.39984 -0.39543 -0.38701 -0.37981 -0.37776 -0.37549 -0.36942 -0.36437 -0.35143 -0.34114 -0.33033 -0.32732 -0.32395 -0.30299 -0.28159 -0.27808 -0.27071 -0.26910 -0.26722 -0.26296 -0.26086 -0.25755 -0.07778 -0.06743 -0.03797 -0.03188 -0.02147 -0.01199 -0.00363 -0.00013 0.00853 0.01177 0.01554 0.01735 0.02149 0.02911 0.03482 0.03517 0.03886 0.04105 0.04665 0.04852 0.05235 0.05638 0.06087 0.06454 0.06602 0.06860 0.07162 0.07367 0.07740 0.08204 0.08349 0.08663 0.08872 0.09191 0.09596 0.09864 0.09991 0.10517 0.10788 0.11018 0.11616 0.11831 0.12179 0.12277 0.12670 0.12901 0.13163 0.13460 0.13503 0.13651 0.13898 0.14058 0.14685 0.14775 0.15443 0.15670 0.15897 0.16214 0.16460 0.16687 0.16966 0.17220 0.17319 0.17720 0.17899 0.18073 0.18245 0.18617 0.18807 0.19166 0.19311 0.19551 0.19740 0.19783 0.19971 0.20664 0.20821 0.20928 0.21020 0.21211 0.21435 0.21651 0.22137 0.22182 0.22418 0.22765 0.22970 0.23155 0.23400 0.23510 0.23758 0.23965 0.24105 0.24351 0.24588 0.25128 0.25194 0.25281 0.25387 0.25536 0.25686 0.26293 0.26493 0.26841 0.26964 0.27073 0.27237 0.27379 0.27630 0.28002 0.28321 0.28442 0.28663 0.28879 0.29349 0.29421 0.29849 0.30203 0.30447 0.30666 0.30893 0.31078 0.31248 0.31652 0.32070 0.32209 0.32562 0.32685 0.33125 0.33287 0.33689 0.34026 0.34101 0.34712 0.34957 0.35134 0.35329 0.35444 0.35686 0.36070 0.36545 0.36764 0.37018 0.37110 0.37738 0.37891 0.38281 0.38848 0.39278 0.39632 0.39984 0.40349 0.40525 0.41048 0.41250 0.41935 0.42211 0.42535 0.42706 0.42863 0.43135 0.43663 0.44326 0.44467 0.45087 0.45292 0.45565 0.46089 0.46484 0.47032 0.47300 0.47468 0.47673 0.48063 0.48116 0.48600 0.49057 0.49271 0.49305 0.49904 0.50556 0.50752 0.51130 0.51663 0.51763 0.52025 0.52391 0.52749 0.52959 0.53183 0.53949 0.54410 0.54661 0.54789 0.55120 0.55484 0.55597 0.55971 0.56283 0.56820 0.57185 0.57328 0.57555 0.57941 0.58407 0.58758 0.58820 0.58935 0.59046 0.59255 0.59792 0.60125 0.60465 0.60758 0.61059 0.61282 0.61367 0.61562 0.62136 0.62238 0.62605 0.63053 0.63319 0.63597 0.64036 0.64217 0.64562 0.64618 0.65248 0.65812 0.65987 0.66366 0.67130 0.67374 0.67741 0.68117 0.68305 0.68477 0.68925 0.69232 0.69471 0.69817 0.70261 0.70638 0.71200 0.71378 0.71557 0.72198 0.72590 0.72849 0.72880 0.73345 0.73890 0.74107 0.74751 0.75343 0.75464 0.75891 0.76028 0.76877 0.77220 0.77523 0.77825 0.78204 0.78744 0.78896 0.79625 0.80087 0.80448 0.81017 0.81695 0.82385 0.82724 0.83229 0.83675 0.84545 0.84658 0.84933 0.85584 0.86197 0.86707 0.86926 0.87324 0.87782 0.88440 0.88852 0.89172 0.90048 0.90144 0.90740 0.91277 0.92410 0.92764 0.92961 0.93307 0.93578 0.94387 0.94924 0.95735 0.95962 0.96390 0.97222 0.97554 0.97917 0.98578 0.99074 0.99239 0.99839 1.00537 1.01939 1.02154 1.03241 1.03392 1.03673 1.03918 1.04405 1.04615 1.05016 1.05610 1.05856 1.06525 1.07232 1.07490 1.07990 1.08411 1.08802 1.09229 1.09293 1.09800 1.10215 1.10746 1.11207 1.11445 1.11695 1.11906 1.12280 1.12732 1.13608 1.14018 1.14315 1.14650 1.14903 1.15505 1.15863 1.16387 1.16589 1.17208 1.17347 1.17901 1.18322 1.18595 1.19068 1.19221 1.19473 1.19646 1.20191 1.21100 1.21353 1.21507 1.22094 1.22427 1.22645 1.22889 1.23348 1.23800 1.24155 1.24487 1.24913 1.24958 1.25241 1.25535 1.25904 1.26938 1.27446 1.27663 1.28135 1.28561 1.28847 1.29260 1.29601 1.29940 1.30400 1.30705 1.31041 1.31618 1.32073 1.32175 1.32681 1.32993 1.33441 1.33847 1.34105 1.34408 1.34542 1.34965 1.35257 1.35634 1.36458 1.36608 1.37176 1.37314 1.37799 1.37930 1.38600 1.39036 1.39304 1.40004 1.40590 1.41027 1.41463 1.41534 1.41928 1.42913 1.43174 1.43449 1.43724 1.44187 1.44340 1.44580 1.44956 1.45475 1.45892 1.46526 1.46962 1.47785 1.48448 1.49435 1.49779 1.49899 1.50463 1.51269 1.51770 1.52376 1.52494 1.53008 1.53655 1.53982 1.54817 1.55078 1.55875 1.56114 1.56599 1.57122 1.57804 1.57959 1.58597 1.59281 1.59733 1.60120 1.60682 1.61450 1.62039 1.62623 1.63442 1.64829 1.64898 1.65696 1.66097 1.66961 1.68067 1.68904 1.69095 1.69522 1.70660 1.71365 1.72030 1.72556 1.73124 1.73855 1.74853 1.75121 1.75490 1.76037 1.76663 1.77524 1.78285 1.78980 1.80273 1.80560 1.80866 1.81926 1.82779 1.83372 1.83682 1.85189 1.85708 1.86851 1.88073 1.89317 1.89717 1.90302 1.90710 1.92147 1.92544 1.92922 1.94688 1.95227 1.95346 1.95775 1.97109 1.97688 1.98014 1.98937 1.99435 2.00895 2.01227 2.01878 2.02255 2.02772 2.03560 2.03899 2.04615 2.04721 2.05369 2.06217 2.06580 2.07220 2.07689 2.08571 2.09079 2.09957 2.10671 2.11015 2.12050 2.12372 2.13643 2.14036 2.15028 2.15654 2.16757 2.17002 2.17198 2.17821 2.18410 2.18721 2.19820 2.20328 2.21514 2.21853 2.22492 2.23129 2.23858 2.25223 2.26320 2.27244 2.28003 2.28417 2.28985 2.30828 2.31417 2.32173 2.33279 2.34158 2.34914 2.35683 2.36672 2.37171 2.38035 2.38859 2.39671 2.40335 2.41055 2.41338 2.42774 2.43390 2.43945 2.44210 2.45726 2.46638 2.47428 2.48253 2.48473 2.49665 2.50932 2.51451 2.51839 2.53516 2.54919 2.55862 2.56995 2.59574 2.60687 2.61327 2.62918 2.63244 2.64373 2.65237 2.65461 2.67445 2.68637 2.69497 2.72572 2.73711 2.73952 2.74441 2.75560 2.77089 2.77438 2.78295 2.78606 2.79352 2.80121 2.80598 2.81580 2.81955 2.82636 2.83139 2.83235 2.83991 2.85096 2.85906 2.86371 2.86478 2.87472 2.87979 2.88201 2.88579 2.89611 2.90476 2.90722 2.91000 2.91552 2.91906 2.92529 2.92983 2.93249 2.93868 2.94440 2.95777 2.96093 2.96398 2.97635 2.98676 2.99392 3.00102 3.00575 3.01051 3.01369 3.03251 3.03589 3.04280 3.05049 3.05516 3.06914 3.07328 3.07746 3.09119 3.09972 3.10543 3.11052 3.11729 3.13264 3.13435 3.14278 3.15043 3.15404 3.16265 3.17760 3.18331 3.18676 3.19273 3.19875 3.20750 3.21386 3.21894 3.22830 3.23183 3.24015 3.24105 3.25089 3.25289 3.25928 3.26271 3.27205 3.27656 3.27913 3.28549 3.29235 3.30084 3.30526 3.30748 3.31065 3.31769 3.33223 3.33729 3.34111 3.34758 3.35108 3.35620 3.36672 3.37534 3.38327 3.38540 3.39136 3.40083 3.41052 3.41572 3.42369 3.42794 3.43475 3.44640 3.44784 3.45651 3.46262 3.46812 3.47469 3.47989 3.48209 3.49343 3.49663 3.50333 3.50811 3.51353 3.52434 3.53073 3.53340 3.55416 3.56090 3.56519 3.56818 3.58376 3.59335 3.60281 3.60520 3.60887 3.62487 3.63039 3.64544 3.64934 3.65705 3.66687 3.67234 3.67887 3.68834 3.69549 3.69751 3.70329 3.71286 3.71417 3.71574 3.73282 3.74180 3.74437 3.75893 3.76129 3.77425 3.77534 3.78948 3.79351 3.80136 3.80811 3.81698 3.82184 3.82682 3.83953 3.85153 3.87301 3.88282 3.89387 3.90881 3.92564 3.93021 3.94060 3.94870 3.97350 3.98716 3.99986 4.01145 4.01358 4.02857 4.05905 4.07679 4.08350 4.08474 4.09599 4.11994 4.12376 4.14198 4.14607 4.15583 4.17032 4.17584 4.17683 4.18408 4.21379 4.21527 4.21840 4.22677 4.23507 4.23942 4.25981 4.26999 4.28293 4.28447 4.28973 4.29671 4.31023 4.31253 4.31866 4.32692 4.33134 4.33957 4.34250 4.34690 4.34927 4.35811 4.36749 4.37768 4.38172 4.38703 4.39469 4.39816 4.40562 4.41616 4.41777 4.43407 4.44249 4.44882 4.45146 4.46162 4.47277 4.47976 4.48254 4.48741 4.49886 4.50023 4.50919 4.51352 4.52840 4.53682 4.54514 4.56870 4.56969 4.57344 4.59229 4.59980 4.61492 4.61829 4.63269 4.65079 4.65687 4.66358 4.66752 4.69891 4.69959 4.71294 4.73089 4.73346 4.74750 4.75434 4.77301 4.78522 4.79290 4.84034 4.85162 4.86574 4.87732 4.90548 4.91795 4.94119 4.95101 4.96131 4.97915 5.00992 5.01648 5.05888 5.08165 5.10620 5.11452 5.12028 5.13344 5.16481 5.17386 5.17798 5.18930 5.19668 5.20734 5.22575 5.23929 5.24867 5.27012 5.30964 5.31562 5.32149 5.32619 5.34149 5.39612 5.40402 5.42691 5.43694 5.45074 5.46248 5.46862 5.49138 5.51344 5.54970 5.56257 5.57080 5.57924 5.60816 5.64680 5.68459 5.70227 5.71348 5.73233 5.74854 5.77546 5.78888 5.80318 5.80821 5.81195 5.82234 5.83377 5.84818 5.86685 5.90539 5.91403 5.93318 5.94280 5.95528 5.97399 5.98665 5.99114 6.00255 6.02826 6.08953 6.13969 6.18103 6.21705 6.22983 6.27568 6.30980 6.45119 6.51036 6.54692 6.56762 6.59708 6.67831 6.77993 6.85840 6.87215 7.09561 7.10075 7.12006 7.12299 7.14516 7.15471 7.17069 7.17726 7.19184 7.20306 7.20353 7.22262 7.22958 7.23736 7.25311 7.25878 7.28744 7.29573 7.30587 7.31966 7.32748 7.33037 7.34414 7.35680 7.37191 7.38565 7.39347 7.39696 7.41142 7.41407 7.42089 7.43136 7.44493 7.44940 7.46218 7.46494 7.47136 7.48294 7.49586 7.52320 7.55228 7.55527 7.58317 7.59654 7.61485 7.62337 7.62795 7.63699 7.64698 7.67283 7.68435 7.70428 7.72420 7.72670 7.73299 7.77746 7.84913 7.85697 7.86407 7.88749 7.89228 7.90562 7.91772 7.92201 7.93693 7.94609 7.95508 7.97205 7.97616 7.97674 7.98790 7.99283 7.99848 8.02663 8.05376 8.07251 8.09469 8.10139 8.14289 8.17165 8.23010 8.26651 8.27633 8.27964 8.29135 8.30471 8.34428 8.39536 8.40310 8.41048 8.43193 8.43532 8.43920 8.49478 8.53695 8.61876 8.77457 8.79678 8.86309 9.35510 9.38490 10.10623 10.14000 10.19182 10.48630 10.50294 10.59844 10.77145 10.79158 10.98505 11.09382 11.45208 12.21075 14.41669 14.42992 14.43561 14.47023 14.51018 14.54738 14.66317 14.66953 14.72954 14.79505 14.81470 14.93023 15.07654 15.08858 15.15941 23.99018 24.01784 24.38186 24.40737 24.43583 24.75656 24.92520 24.93008 24.93472 24.96544 25.03581 25.06764 25.21647 25.35146 25.36153 25.39683 25.41349 25.47050 25.78050 25.78845 26.30466 26.37989 26.94897 27.25850 28.31860 28.55978 36.18194 36.22566 50.33159 50.43267 50.44089 216.13215 216.17240 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -1.089717 -0.823110 -0.336782 -0.885704 -0.833723 -0.684882 -0.648220 0.706997 0.922968 0.213627 0.053464 1.043930 -0.482856 -0.176924 0.016985 0.483558 1.280900 -0.507487 0.915854 -1.297879 -0.758000 1.751678 -0.260021 -0.652336 -0.313420 -0.084706 -0.390886 0.180609 0.158326 0.182351 0.167782 0.220821 0.171693 0.198870 0.230390 0.168560 0.165824 0.167095 0.161323 0.191976 0.155214 0.156752 0.159106 -0.00000 -2.6669 10.2020 -2.4665 10.8295 -178.8716 -164.2423 -173.3345 8.5519 12.9365 -0.8266 -6.7221 7.9071 -1.1850 8.5519 12.9365 -0.8266 -100.4802 131.8650 -33.3665 -25.8982 30.1709 -11.4462 23.5294 12.2311 15.3795 29.3243 -7731.0809 -4071.7154 -1507.8602 -180.8967 117.9199 218.1621 -96.2268 90.4762 -2.6104 -2070.2326 -1534.1597 -926.8122 -87.8185 94.9962 6.2004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON05 ALCAMI 2024-09-13T00:00:00.000 0 Single Point pyrazoxyfen CONF238 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2027.8141823 RMSD=4.792e-09 Dipole=-3.5604532,0.9549914,2.1364298 Quadrupole=5.0407414,-5.79227,0.7515286,8.9314781,-1.902472,7.0931303 PG=C01 [X(C20H16Cl2N2O3)] 0 2.1081060326 -0.6230598307 -2.5508938276 0 2.2196265707 3.7957179567 0.563264949 0 -1.4490199062 -0.8146984704 0.2426333391 0 2.4130851642 -2.8509413414 -0.1574609576 0 -1.0886365436 1.5493504651 -2.3072786763 0 -2.0706156851 -3.0493418982 0.5905512284 0 -1.5155679435 -4.2990991176 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